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

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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).