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

C20H28N2S — CID 54436362

IUPAC1-N,2-N-di(butan-2-yl)-3-phenylsulfanylbenzene-1,2-diamine
SMILESCCC(C)Nc1cccc(Sc2ccccc2)c1NC(C)CC
InChIInChI=1S/C20H28N2S/c1-5-15(3)21-18-13-10-14-19(20(18)22-16(4)6-2)23-17-11-8-7-9-12-17/h7-16,21-22H,5-6H2,1-4H3
InChIKeyWKZYPWUKLQHOSI-UHFFFAOYSA-N
MW328.53 g/mol
LogP6.26
Rot. Bonds8

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

1-N,2-N-di(butan-2-yl)-3-phenylsulfanylbenzene-1,2-diamine (PubChem CID 54436362) has the molecular formula C20H28N2S and a molecular weight of 328.53 g/mol. Its IUPAC name is 1-N,2-N-di(butan-2-yl)-3-phenylsulfanylbenzene-1,2-diamine.

Molecular Properties

Compound Name1-N,2-N-di(butan-2-yl)-3-phenylsulfanylbenzene-1,2-diamine
PubChem CID54436362
Molecular FormulaC20H28N2S
Molecular Weight328.53 g/mol
Exact Mass328.20
IUPAC Name1-N,2-N-di(butan-2-yl)-3-phenylsulfanylbenzene-1,2-diamine
SMILESCCC(C)Nc1cccc(Sc2ccccc2)c1NC(C)CC
InChIInChI=1S/C20H28N2S/c1-5-15(3)21-18-13-10-14-19(20(18)22-16(4)6-2)23-17-11-8-7-9-12-17/h7-16,21-22H,5-6H2,1-4H3
InChIKeyWKZYPWUKLQHOSI-UHFFFAOYSA-N
XLogP6.26
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.53
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-N,2-N-di(pentan-2-yl)-3-phenylsulfanylbenzene-1,2-diamine
CID 54187382
2-bromo-N-butan-2-ylaniline
CID 43194515
2-(butan-2-ylamino)benzoic acid
CID 19609454
N-butan-2-yl-2-prop-2-enylsulfanylaniline
CID 60927744
2-N-[2,6-di(propan-2-yl)phenyl]-1-N-(2-phenylsulfanylphenyl)benzene-1,2-diamine
CID 141233352
2-(butan-2-ylamino)benzonitrile
CID 43178639
1-(2,6-diethylphenyl)-3-(2-phenylsulfanylphenyl)thiourea
CID 23935734
1-pentan-3-yl-3-(2-phenylsulfanylphenyl)urea
CID 108888275
8-[[(2R)-butan-2-yl]amino]naphthalene-1-thiol
CID 22868671
1-N-butan-2-yl-3-chlorobenzene-1,2-diamine
CID 104833933
N-butan-2-yl-3-methylsulfanylaniline
CID 43191081
N-ethyl-2-nitro-3-phenylsulfanylaniline
CID 80886937

Frequently Asked Questions

What is the IUPAC name of 1-N,2-N-di(butan-2-yl)-3-phenylsulfanylbenzene-1,2-diamine?
The IUPAC name of 1-N,2-N-di(butan-2-yl)-3-phenylsulfanylbenzene-1,2-diamine (CID 54436362) is 1-N,2-N-di(butan-2-yl)-3-phenylsulfanylbenzene-1,2-diamine.
What is the SMILES notation for 1-N,2-N-di(butan-2-yl)-3-phenylsulfanylbenzene-1,2-diamine?
The canonical SMILES for 1-N,2-N-di(butan-2-yl)-3-phenylsulfanylbenzene-1,2-diamine is CCC(C)Nc1cccc(Sc2ccccc2)c1NC(C)CC.
What is the InChIKey of 1-N,2-N-di(butan-2-yl)-3-phenylsulfanylbenzene-1,2-diamine?
The InChIKey is WKZYPWUKLQHOSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2S/c1-5-15(3)21-18-13-10-14-19(20(18)22-16(4)6-2)23-17-11-8-7-9-12-17/h7-16,21-22H,5-6H2,1-4H3.
What are the key properties of 1-N,2-N-di(butan-2-yl)-3-phenylsulfanylbenzene-1,2-diamine?
1-N,2-N-di(butan-2-yl)-3-phenylsulfanylbenzene-1,2-diamine has a molecular weight of 328.53 g/mol, XLogP of 6.26, 8 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(butan-2-yl)-3-phenylsulfanylbenzene-1,2-diamine is sourced from PubChem (CID 54436362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).