5-[[(4-nitrophenyl)methyl-propan-2-ylamino]methyl]-1,3-thiazol-2-amine

C14H18N4O2S — CID 120899158

IUPAC5-[[(4-nitrophenyl)methyl-propan-2-ylamino]methyl]-1,3-thiazol-2-amine
SMILESCC(C)N(Cc1ccc([N+](=O)[O-])cc1)Cc1cnc(N)s1
InChIInChI=1S/C14H18N4O2S/c1-10(2)17(9-13-7-16-14(15)21-13)8-11-3-5-12(6-4-11)18(19)20/h3-7,10H,8-9H2,1-2H3,(H2,15,16)
InChIKeyJMHDUQSOMAMMQR-UHFFFAOYSA-N
MW306.39 g/mol
LogP3.04
Rot. Bonds6

About 5-[[(4-nitrophenyl)methyl-propan-2-ylamino]methyl]-1,3-thiazol-2-amine

5-[[(4-nitrophenyl)methyl-propan-2-ylamino]methyl]-1,3-thiazol-2-amine (PubChem CID 120899158) has the molecular formula C14H18N4O2S and a molecular weight of 306.39 g/mol. Its IUPAC name is 5-[[(4-nitrophenyl)methyl-propan-2-ylamino]methyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-[[(4-nitrophenyl)methyl-propan-2-ylamino]methyl]-1,3-thiazol-2-amine
PubChem CID120899158
Molecular FormulaC14H18N4O2S
Molecular Weight306.39 g/mol
Exact Mass306.12
IUPAC Name5-[[(4-nitrophenyl)methyl-propan-2-ylamino]methyl]-1,3-thiazol-2-amine
SMILESCC(C)N(Cc1ccc([N+](=O)[O-])cc1)Cc1cnc(N)s1
InChIInChI=1S/C14H18N4O2S/c1-10(2)17(9-13-7-16-14(15)21-13)8-11-3-5-12(6-4-11)18(19)20/h3-7,10H,8-9H2,1-2H3,(H2,15,16)
InChIKeyJMHDUQSOMAMMQR-UHFFFAOYSA-N
XLogP3.04
TPSA85.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[(4-nitrophenyl)methyl-propan-2-ylamino]methyl]-1,3-thiazol-2-amine?
The IUPAC name of 5-[[(4-nitrophenyl)methyl-propan-2-ylamino]methyl]-1,3-thiazol-2-amine (CID 120899158) is 5-[[(4-nitrophenyl)methyl-propan-2-ylamino]methyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 5-[[(4-nitrophenyl)methyl-propan-2-ylamino]methyl]-1,3-thiazol-2-amine?
The canonical SMILES for 5-[[(4-nitrophenyl)methyl-propan-2-ylamino]methyl]-1,3-thiazol-2-amine is CC(C)N(Cc1ccc([N+](=O)[O-])cc1)Cc1cnc(N)s1.
What is the InChIKey of 5-[[(4-nitrophenyl)methyl-propan-2-ylamino]methyl]-1,3-thiazol-2-amine?
The InChIKey is JMHDUQSOMAMMQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2S/c1-10(2)17(9-13-7-16-14(15)21-13)8-11-3-5-12(6-4-11)18(19)20/h3-7,10H,8-9H2,1-2H3,(H2,15,16).
What are the key properties of 5-[[(4-nitrophenyl)methyl-propan-2-ylamino]methyl]-1,3-thiazol-2-amine?
5-[[(4-nitrophenyl)methyl-propan-2-ylamino]methyl]-1,3-thiazol-2-amine has a molecular weight of 306.39 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4-nitrophenyl)methyl-propan-2-ylamino]methyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 120899158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).