cumene;N',N'-dimethyl-N-(4-propan-2-yl-1,3-thiazol-2-yl)ethane-1,2-diamine;2-(methylsulfonylmethyl)-4-propan-2-yl-1,3-thiazole;N-(2-piperidin-1-ylethyl)-4-propan-2-yl-1,3-thiazol-2-amine;3-propan-2-ylaniline;4-propan-2-ylaniline;2-propan-2-ylfuran;3-propan-2-ylfuran;4-propan-2-yl-1,3-oxazole;2-propan-2-yl-1,3-thiazole;(4-propan-2-yl-1,3-thiazol-2-yl)methanol — IUPAC name, SMILES, InChIKey & properties

Name: cumene;N',N'-dimethyl-N-(4-propan-2-yl-1,3-thiazol-2-yl)ethane-1,2-diamine;2-(methylsulfonylmethyl)-4-propan-2-yl-1,3-thiazole;N-(2-piperidin-1-ylethyl)-4-propan-2-yl-1,3-thiazol-2-amine;3-propan-2-ylaniline;4-propan-2-ylaniline;2-propan-2-ylfuran;3-propan-2-ylfuran;4-propan-2-yl-1,3-oxazole;2-propan-2-yl-1,3-thiazole;(4-propan-2-yl-1,3-thiazol-2-yl)methanol — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About cumene;N',N'-dimethyl-N-(4-propan-2-yl-1,3-thiazol-2-yl)ethane-1,2-diamine;2-(methylsulfonylmethyl)-4-propan-2-yl-1,3-thiazole;N-(2-piperidin-1-ylethyl)-4-propan-2-yl-1,3-thiazol-2-amine;3-propan-2-ylaniline;4-propan-2-ylaniline;2-propan-2-ylfuran;3-propan-2-ylfuran;4-propan-2-yl-1,3-oxazole;2-propan-2-yl-1,3-thiazole;(4-propan-2-yl-1,3-thiazol-2-yl)methanol

cumene;N',N'-dimethyl-N-(4-propan-2-yl-1,3-thiazol-2-yl)ethane-1,2-diamine;2-(methylsulfonylmethyl)-4-propan-2-yl-1,3-thiazole;N-(2-piperidin-1-ylethyl)-4-propan-2-yl-1,3-thiazol-2-amine;3-propan-2-ylaniline;4-propan-2-ylaniline;2-propan-2-ylfuran;3-propan-2-ylfuran;4-propan-2-yl-1,3-oxazole;2-propan-2-yl-1,3-thiazole;(4-propan-2-yl-1,3-thiazol-2-yl)methanol (PubChem CID 157107890) has the molecular formula C91H142N12O6S6 and a molecular weight of 1692.62 g/mol. Its IUPAC name is cumene;N',N'-dimethyl-N-(4-propan-2-yl-1,3-thiazol-2-yl)ethane-1,2-diamine;2-(methylsulfonylmethyl)-4-propan-2-yl-1,3-thiazole;N-(2-piperidin-1-ylethyl)-4-propan-2-yl-1,3-thiazol-2-amine;3-propan-2-ylaniline;4-propan-2-ylaniline;2-propan-2-ylfuran;3-propan-2-ylfuran;4-propan-2-yl-1,3-oxazole;2-propan-2-yl-1,3-thiazole;(4-propan-2-yl-1,3-thiazol-2-yl)methanol.

Molecular Properties

Compound Name	cumene;N',N'-dimethyl-N-(4-propan-2-yl-1,3-thiazol-2-yl)ethane-1,2-diamine;2-(methylsulfonylmethyl)-4-propan-2-yl-1,3-thiazole;N-(2-piperidin-1-ylethyl)-4-propan-2-yl-1,3-thiazol-2-amine;3-propan-2-ylaniline;4-propan-2-ylaniline;2-propan-2-ylfuran;3-propan-2-ylfuran;4-propan-2-yl-1,3-oxazole;2-propan-2-yl-1,3-thiazole;(4-propan-2-yl-1,3-thiazol-2-yl)methanol
PubChem CID	157107890
Molecular Formula	C91H142N12O6S6
Molecular Weight	1692.62 g/mol
Exact Mass	1690.95
IUPAC Name	cumene;N',N'-dimethyl-N-(4-propan-2-yl-1,3-thiazol-2-yl)ethane-1,2-diamine;2-(methylsulfonylmethyl)-4-propan-2-yl-1,3-thiazole;N-(2-piperidin-1-ylethyl)-4-propan-2-yl-1,3-thiazol-2-amine;3-propan-2-ylaniline;4-propan-2-ylaniline;2-propan-2-ylfuran;3-propan-2-ylfuran;4-propan-2-yl-1,3-oxazole;2-propan-2-yl-1,3-thiazole;(4-propan-2-yl-1,3-thiazol-2-yl)methanol
SMILES	CC(C)c1ccc(N)cc1.CC(C)c1cccc(N)c1.CC(C)c1ccccc1.CC(C)c1ccco1.CC(C)c1ccoc1.CC(C)c1cocn1.CC(C)c1csc(CO)n1.CC(C)c1csc(CS(C)(=O)=O)n1.CC(C)c1csc(NCCN(C)C)n1.CC(C)c1csc(NCCN2CCCCC2)n1.CC(C)c1nccs1
InChI	InChI=1S/C13H23N3S.C10H19N3S.2C9H13N.C9H12.C8H13NO2S2.C7H11NOS.2C7H10O.C6H9NO.C6H9NS/c1-11(2)12-10-17-13(15-12)14-6-9-16-7-4-3-5-8-16;1-8(2)9-7-14-10(12-9)11-5-6-13(3)4;1-7(2)8-3-5-9(10)6-4-8;1-7(2)8-4-3-5-9(10)6-8;1-8(2)9-6-4-3-5-7-9;1-6(2)7-4-12-8(9-7)5-13(3,10)11;1-5(2)6-4-10-7(3-9)8-6;1-6(2)7-3-4-8-5-7;1-6(2)7-4-3-5-8-7;1-5(2)6-3-8-4-7-6;1-5(2)6-7-3-4-8-6/h10-11H,3-9H2,1-2H3,(H,14,15);7-8H,5-6H2,1-4H3,(H,11,12);23-7H,10H2,1-2H3;3-8H,1-2H3;4,6H,5H2,1-3H3;4-5,9H,3H2,1-2H3;23-6H,1-2H3;2*3-5H,1-2H3
InChIKey	AGMXJSMMRJYKCD-UHFFFAOYSA-N
XLogP	25.44
TPSA	253.71 Å²
H-Bond Donors	5
H-Bond Acceptors	23
Rotatable Bonds	22
Heavy Atoms	115
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1692.62
LogP ≤ 5	25.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze cumene;N',N'-dimethyl-N-(4-propan-2-yl-1,3-thiazol-2-yl)ethane-1,2-diamine;2-(methylsulfonylmethyl)-4-propan-2-yl-1,3-thiazole;N-(2-piperidin-1-ylethyl)-4-propan-2-yl-1,3-thiazol-2-amine;3-propan-2-ylaniline;4-propan-2-ylaniline;2-propan-2-ylfuran;3-propan-2-ylfuran;4-propan-2-yl-1,3-oxazole;2-propan-2-yl-1,3-thiazole;(4-propan-2-yl-1,3-thiazol-2-yl)methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of cumene;N',N'-dimethyl-N-(4-propan-2-yl-1,3-thiazol-2-yl)ethane-1,2-diamine;2-(methylsulfonylmethyl)-4-propan-2-yl-1,3-thiazole;N-(2-piperidin-1-ylethyl)-4-propan-2-yl-1,3-thiazol-2-amine;3-propan-2-ylaniline;4-propan-2-ylaniline;2-propan-2-ylfuran;3-propan-2-ylfuran;4-propan-2-yl-1,3-oxazole;2-propan-2-yl-1,3-thiazole;(4-propan-2-yl-1,3-thiazol-2-yl)methanol?

The IUPAC name of cumene;N',N'-dimethyl-N-(4-propan-2-yl-1,3-thiazol-2-yl)ethane-1,2-diamine;2-(methylsulfonylmethyl)-4-propan-2-yl-1,3-thiazole;N-(2-piperidin-1-ylethyl)-4-propan-2-yl-1,3-thiazol-2-amine;3-propan-2-ylaniline;4-propan-2-ylaniline;2-propan-2-ylfuran;3-propan-2-ylfuran;4-propan-2-yl-1,3-oxazole;2-propan-2-yl-1,3-thiazole;(4-propan-2-yl-1,3-thiazol-2-yl)methanol (CID 157107890) is cumene;N',N'-dimethyl-N-(4-propan-2-yl-1,3-thiazol-2-yl)ethane-1,2-diamine;2-(methylsulfonylmethyl)-4-propan-2-yl-1,3-thiazole;N-(2-piperidin-1-ylethyl)-4-propan-2-yl-1,3-thiazol-2-amine;3-propan-2-ylaniline;4-propan-2-ylaniline;2-propan-2-ylfuran;3-propan-2-ylfuran;4-propan-2-yl-1,3-oxazole;2-propan-2-yl-1,3-thiazole;(4-propan-2-yl-1,3-thiazol-2-yl)methanol.

What is the SMILES notation for cumene;N',N'-dimethyl-N-(4-propan-2-yl-1,3-thiazol-2-yl)ethane-1,2-diamine;2-(methylsulfonylmethyl)-4-propan-2-yl-1,3-thiazole;N-(2-piperidin-1-ylethyl)-4-propan-2-yl-1,3-thiazol-2-amine;3-propan-2-ylaniline;4-propan-2-ylaniline;2-propan-2-ylfuran;3-propan-2-ylfuran;4-propan-2-yl-1,3-oxazole;2-propan-2-yl-1,3-thiazole;(4-propan-2-yl-1,3-thiazol-2-yl)methanol?

The canonical SMILES for cumene;N',N'-dimethyl-N-(4-propan-2-yl-1,3-thiazol-2-yl)ethane-1,2-diamine;2-(methylsulfonylmethyl)-4-propan-2-yl-1,3-thiazole;N-(2-piperidin-1-ylethyl)-4-propan-2-yl-1,3-thiazol-2-amine;3-propan-2-ylaniline;4-propan-2-ylaniline;2-propan-2-ylfuran;3-propan-2-ylfuran;4-propan-2-yl-1,3-oxazole;2-propan-2-yl-1,3-thiazole;(4-propan-2-yl-1,3-thiazol-2-yl)methanol is CC(C)c1ccc(N)cc1.CC(C)c1cccc(N)c1.CC(C)c1ccccc1.CC(C)c1ccco1.CC(C)c1ccoc1.CC(C)c1cocn1.CC(C)c1csc(CO)n1.CC(C)c1csc(CS(C)(=O)=O)n1.CC(C)c1csc(NCCN(C)C)n1.CC(C)c1csc(NCCN2CCCCC2)n1.CC(C)c1nccs1.

What is the InChIKey of cumene;N',N'-dimethyl-N-(4-propan-2-yl-1,3-thiazol-2-yl)ethane-1,2-diamine;2-(methylsulfonylmethyl)-4-propan-2-yl-1,3-thiazole;N-(2-piperidin-1-ylethyl)-4-propan-2-yl-1,3-thiazol-2-amine;3-propan-2-ylaniline;4-propan-2-ylaniline;2-propan-2-ylfuran;3-propan-2-ylfuran;4-propan-2-yl-1,3-oxazole;2-propan-2-yl-1,3-thiazole;(4-propan-2-yl-1,3-thiazol-2-yl)methanol?

The InChIKey is AGMXJSMMRJYKCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3S.C10H19N3S.2C9H13N.C9H12.C8H13NO2S2.C7H11NOS.2C7H10O.C6H9NO.C6H9NS/c1-11(2)12-10-17-13(15-12)14-6-9-16-7-4-3-5-8-16;1-8(2)9-7-14-10(12-9)11-5-6-13(3)4;1-7(2)8-3-5-9(10)6-4-8;1-7(2)8-4-3-5-9(10)6-8;1-8(2)9-6-4-3-5-7-9;1-6(2)7-4-12-8(9-7)5-13(3,10)11;1-5(2)6-4-10-7(3-9)8-6;1-6(2)7-3-4-8-5-7;1-6(2)7-4-3-5-8-7;1-5(2)6-3-8-4-7-6;1-5(2)6-7-3-4-8-6/h10-11H,3-9H2,1-2H3,(H,14,15);7-8H,5-6H2,1-4H3,(H,11,12);2*3-7H,10H2,1-2H3;3-8H,1-2H3;4,6H,5H2,1-3H3;4-5,9H,3H2,1-2H3;2*3-6H,1-2H3;2*3-5H,1-2H3.

What are the key properties of cumene;N',N'-dimethyl-N-(4-propan-2-yl-1,3-thiazol-2-yl)ethane-1,2-diamine;2-(methylsulfonylmethyl)-4-propan-2-yl-1,3-thiazole;N-(2-piperidin-1-ylethyl)-4-propan-2-yl-1,3-thiazol-2-amine;3-propan-2-ylaniline;4-propan-2-ylaniline;2-propan-2-ylfuran;3-propan-2-ylfuran;4-propan-2-yl-1,3-oxazole;2-propan-2-yl-1,3-thiazole;(4-propan-2-yl-1,3-thiazol-2-yl)methanol?

Where does this data come from?

All data for cumene;N',N'-dimethyl-N-(4-propan-2-yl-1,3-thiazol-2-yl)ethane-1,2-diamine;2-(methylsulfonylmethyl)-4-propan-2-yl-1,3-thiazole;N-(2-piperidin-1-ylethyl)-4-propan-2-yl-1,3-thiazol-2-amine;3-propan-2-ylaniline;4-propan-2-ylaniline;2-propan-2-ylfuran;3-propan-2-ylfuran;4-propan-2-yl-1,3-oxazole;2-propan-2-yl-1,3-thiazole;(4-propan-2-yl-1,3-thiazol-2-yl)methanol is sourced from PubChem (CID 157107890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).