2-methylsulfanyl-N-(2-methylsulfanyl-4-propan-2-ylphenyl)-4-propan-2-ylaniline

C20H27NS2 — CID 172539577

IUPAC2-methylsulfanyl-N-(2-methylsulfanyl-4-propan-2-ylphenyl)-4-propan-2-ylaniline
SMILESCSc1cc(C(C)C)ccc1Nc1ccc(C(C)C)cc1SC
InChIInChI=1S/C20H27NS2/c1-13(2)15-7-9-17(19(11-15)22-5)21-18-10-8-16(14(3)4)12-20(18)23-6/h7-14,21H,1-6H3
InChIKeyWEWBVGZQHCPFPY-UHFFFAOYSA-N
MW345.58 g/mol
LogP7.12
Rot. Bonds6

About 2-methylsulfanyl-N-(2-methylsulfanyl-4-propan-2-ylphenyl)-4-propan-2-ylaniline

2-methylsulfanyl-N-(2-methylsulfanyl-4-propan-2-ylphenyl)-4-propan-2-ylaniline (PubChem CID 172539577) has the molecular formula C20H27NS2 and a molecular weight of 345.58 g/mol. Its IUPAC name is 2-methylsulfanyl-N-(2-methylsulfanyl-4-propan-2-ylphenyl)-4-propan-2-ylaniline.

Molecular Properties

Compound Name2-methylsulfanyl-N-(2-methylsulfanyl-4-propan-2-ylphenyl)-4-propan-2-ylaniline
PubChem CID172539577
Molecular FormulaC20H27NS2
Molecular Weight345.58 g/mol
Exact Mass345.16
IUPAC Name2-methylsulfanyl-N-(2-methylsulfanyl-4-propan-2-ylphenyl)-4-propan-2-ylaniline
SMILESCSc1cc(C(C)C)ccc1Nc1ccc(C(C)C)cc1SC
InChIInChI=1S/C20H27NS2/c1-13(2)15-7-9-17(19(11-15)22-5)21-18-10-8-16(14(3)4)12-20(18)23-6/h7-14,21H,1-6H3
InChIKeyWEWBVGZQHCPFPY-UHFFFAOYSA-N
XLogP7.12
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.58
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methylsulfanyl-4-propan-2-ylaniline
CID 18427733
2-fluoro-N-methyl-4-propan-2-ylaniline
CID 58786905
6-methyl-5-N-(2-methylsulfanyl-4-propan-2-ylphenyl)-7-N,7-N-dipropylpyrazolo[1,5-a]pyrimidine-5,7-diamine
CID 69455415
1-N,4-N-bis(4-propan-2-ylphenyl)benzene-1,4-diamine
CID 71359938
(2-fluoro-4-propan-2-ylphenyl)hydrazine;hydrochloride
CID 138473582
4-fluoro-1-N-(2-methylsulfanylphenyl)benzene-1,2-diamine
CID 107643386
4-N,4-N-bis(2-methoxyethyl)-2-methyl-6-N-(2-methylsulfanyl-4-propan-2-ylphenyl)-5-nitropyrimidine-4,6-diamine
CID 10671220
N-ethyl-2-fluoro-4-propan-2-ylaniline
CID 134414271
4-N-butyl-4-N-ethyl-6-methyl-2-N-(2-methylsulfanyl-4-propan-2-ylphenyl)-3-nitropyridine-2,4-diamine
CID 10525974
2-(methylamino)-5-propan-2-ylbenzenethiol
CID 1482375
3,5-di(propan-2-yl)-N-(4-propan-2-ylphenyl)aniline
CID 177290097
2-methylsulfanyl-N-(4-propan-2-ylphenyl)pyrimidin-5-amine
CID 151172135

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-N-(2-methylsulfanyl-4-propan-2-ylphenyl)-4-propan-2-ylaniline?
The IUPAC name of 2-methylsulfanyl-N-(2-methylsulfanyl-4-propan-2-ylphenyl)-4-propan-2-ylaniline (CID 172539577) is 2-methylsulfanyl-N-(2-methylsulfanyl-4-propan-2-ylphenyl)-4-propan-2-ylaniline.
What is the SMILES notation for 2-methylsulfanyl-N-(2-methylsulfanyl-4-propan-2-ylphenyl)-4-propan-2-ylaniline?
The canonical SMILES for 2-methylsulfanyl-N-(2-methylsulfanyl-4-propan-2-ylphenyl)-4-propan-2-ylaniline is CSc1cc(C(C)C)ccc1Nc1ccc(C(C)C)cc1SC.
What is the InChIKey of 2-methylsulfanyl-N-(2-methylsulfanyl-4-propan-2-ylphenyl)-4-propan-2-ylaniline?
The InChIKey is WEWBVGZQHCPFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NS2/c1-13(2)15-7-9-17(19(11-15)22-5)21-18-10-8-16(14(3)4)12-20(18)23-6/h7-14,21H,1-6H3.
What are the key properties of 2-methylsulfanyl-N-(2-methylsulfanyl-4-propan-2-ylphenyl)-4-propan-2-ylaniline?
2-methylsulfanyl-N-(2-methylsulfanyl-4-propan-2-ylphenyl)-4-propan-2-ylaniline has a molecular weight of 345.58 g/mol, XLogP of 7.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-N-(2-methylsulfanyl-4-propan-2-ylphenyl)-4-propan-2-ylaniline is sourced from PubChem (CID 172539577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).