1-N,2-N-di(pentan-2-yl)-3-phenylsulfanylbenzene-1,2-diamine

C22H32N2S — CID 54187382

IUPAC1-N,2-N-di(pentan-2-yl)-3-phenylsulfanylbenzene-1,2-diamine
SMILESCCCC(C)Nc1cccc(Sc2ccccc2)c1NC(C)CCC
InChIInChI=1S/C22H32N2S/c1-5-11-17(3)23-20-15-10-16-21(22(20)24-18(4)12-6-2)25-19-13-8-7-9-14-19/h7-10,13-18,23-24H,5-6,11-12H2,1-4H3
InChIKeyPGANMPHSZSQALO-UHFFFAOYSA-N
MW356.58 g/mol
LogP7.04
Rot. Bonds10

About 1-N,2-N-di(pentan-2-yl)-3-phenylsulfanylbenzene-1,2-diamine

1-N,2-N-di(pentan-2-yl)-3-phenylsulfanylbenzene-1,2-diamine (PubChem CID 54187382) has the molecular formula C22H32N2S and a molecular weight of 356.58 g/mol. Its IUPAC name is 1-N,2-N-di(pentan-2-yl)-3-phenylsulfanylbenzene-1,2-diamine.

Molecular Properties

Compound Name1-N,2-N-di(pentan-2-yl)-3-phenylsulfanylbenzene-1,2-diamine
PubChem CID54187382
Molecular FormulaC22H32N2S
Molecular Weight356.58 g/mol
Exact Mass356.23
IUPAC Name1-N,2-N-di(pentan-2-yl)-3-phenylsulfanylbenzene-1,2-diamine
SMILESCCCC(C)Nc1cccc(Sc2ccccc2)c1NC(C)CCC
InChIInChI=1S/C22H32N2S/c1-5-11-17(3)23-20-15-10-16-21(22(20)24-18(4)12-6-2)25-19-13-8-7-9-14-19/h7-10,13-18,23-24H,5-6,11-12H2,1-4H3
InChIKeyPGANMPHSZSQALO-UHFFFAOYSA-N
XLogP7.04
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.58
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-N,2-N-di(pentan-2-yl)-3-phenylsulfanylbenzene-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-N,2-N-di(butan-2-yl)-3-phenylsulfanylbenzene-1,2-diamine
CID 54436362
2-amino-N-(2-phenylsulfanylphenyl)pentanamide
CID 61253814
2,6-dichloro-N-pentan-2-ylaniline
CID 65469888
2,3-difluoro-N-pentan-2-ylaniline
CID 61074639
3-chloro-1-N-pentan-2-ylbenzene-1,2-diamine
CID 104833946
3-fluoro-2-iodo-N-pentan-2-ylaniline
CID 130498396
2-[(dimethylamino)methyl]-N-pentan-2-ylaniline
CID 43750163
1-(2,6-diethylphenyl)-3-(2-phenylsulfanylphenyl)thiourea
CID 23935734
2-amino-3-(pentan-2-ylamino)benzoic acid
CID 115544247
2-N-[2,6-di(propan-2-yl)phenyl]-1-N-(2-phenylsulfanylphenyl)benzene-1,2-diamine
CID 141233352
2-ethylsulfanyl-N-(4-phenylbutan-2-yl)aniline
CID 63453526
N-hexan-2-ylnaphthalen-1-amine
CID 43757471

Frequently Asked Questions

What is the IUPAC name of 1-N,2-N-di(pentan-2-yl)-3-phenylsulfanylbenzene-1,2-diamine?
The IUPAC name of 1-N,2-N-di(pentan-2-yl)-3-phenylsulfanylbenzene-1,2-diamine (CID 54187382) is 1-N,2-N-di(pentan-2-yl)-3-phenylsulfanylbenzene-1,2-diamine.
What is the SMILES notation for 1-N,2-N-di(pentan-2-yl)-3-phenylsulfanylbenzene-1,2-diamine?
The canonical SMILES for 1-N,2-N-di(pentan-2-yl)-3-phenylsulfanylbenzene-1,2-diamine is CCCC(C)Nc1cccc(Sc2ccccc2)c1NC(C)CCC.
What is the InChIKey of 1-N,2-N-di(pentan-2-yl)-3-phenylsulfanylbenzene-1,2-diamine?
The InChIKey is PGANMPHSZSQALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2S/c1-5-11-17(3)23-20-15-10-16-21(22(20)24-18(4)12-6-2)25-19-13-8-7-9-14-19/h7-10,13-18,23-24H,5-6,11-12H2,1-4H3.
What are the key properties of 1-N,2-N-di(pentan-2-yl)-3-phenylsulfanylbenzene-1,2-diamine?
1-N,2-N-di(pentan-2-yl)-3-phenylsulfanylbenzene-1,2-diamine has a molecular weight of 356.58 g/mol, XLogP of 7.04, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,2-N-di(pentan-2-yl)-3-phenylsulfanylbenzene-1,2-diamine is sourced from PubChem (CID 54187382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).