2-N-(anilinomethyl)-1-N-[(4-phenylsulfanylphenyl)methyl]benzene-1,2-diamine

C26H25N3S — CID 145055487

IUPAC2-N-(anilinomethyl)-1-N-[(4-phenylsulfanylphenyl)methyl]benzene-1,2-diamine
SMILESc1ccc(NCNc2ccccc2NCc2ccc(Sc3ccccc3)cc2)cc1
InChIInChI=1S/C26H25N3S/c1-3-9-22(10-4-1)28-20-29-26-14-8-7-13-25(26)27-19-21-15-17-24(18-16-21)30-23-11-5-2-6-12-23/h1-18,27-29H,19-20H2
InChIKeyWIBVFHYFZPXNOY-UHFFFAOYSA-N
MW411.57 g/mol
LogP6.93
Rot. Bonds9

About 2-N-(anilinomethyl)-1-N-[(4-phenylsulfanylphenyl)methyl]benzene-1,2-diamine

2-N-(anilinomethyl)-1-N-[(4-phenylsulfanylphenyl)methyl]benzene-1,2-diamine (PubChem CID 145055487) has the molecular formula C26H25N3S and a molecular weight of 411.57 g/mol. Its IUPAC name is 2-N-(anilinomethyl)-1-N-[(4-phenylsulfanylphenyl)methyl]benzene-1,2-diamine.

Molecular Properties

Compound Name2-N-(anilinomethyl)-1-N-[(4-phenylsulfanylphenyl)methyl]benzene-1,2-diamine
PubChem CID145055487
Molecular FormulaC26H25N3S
Molecular Weight411.57 g/mol
Exact Mass411.18
IUPAC Name2-N-(anilinomethyl)-1-N-[(4-phenylsulfanylphenyl)methyl]benzene-1,2-diamine
SMILESc1ccc(NCNc2ccccc2NCc2ccc(Sc3ccccc3)cc2)cc1
InChIInChI=1S/C26H25N3S/c1-3-9-22(10-4-1)28-20-29-26-14-8-7-13-25(26)27-19-21-15-17-24(18-16-21)30-23-11-5-2-6-12-23/h1-18,27-29H,19-20H2
InChIKeyWIBVFHYFZPXNOY-UHFFFAOYSA-N
XLogP6.93
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.57
LogP ≤ 56.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_C(2)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[(4-phenylsulfanylphenyl)methyl]propan-1-amine
CID 19069438
1-N-benzyl-2-N-[2-(benzylamino)phenyl]benzene-1,2-diamine
CID 59193671
N-benzyl-N'-phenylmethanediamine
CID 151589453
N'-(2-methylphenyl)-N-phenylmethanediamine
CID 14173164
CID 163931246
CID 163931246
N-[(4-phenylphenyl)methyl]aniline
CID 10658964
N-[(4-phenylsulfanylphenyl)methyl]cyclopropanamine
CID 63805737
N-[(4-tert-butylphenyl)methyl]aniline
CID 15903167
4-(anilinomethyl)aniline;dihydrochloride
CID 517605
diphenyl-[(4-phenylsulfanylphenyl)methyl]sulfanium
CID 18982347
N-[[4-(anilinomethyl)phenyl]methyl]pyridin-4-amine
CID 167597738
2-iodo-N-[(4-methylsulfanylphenyl)methyl]aniline
CID 28878595

Frequently Asked Questions

What is the IUPAC name of 2-N-(anilinomethyl)-1-N-[(4-phenylsulfanylphenyl)methyl]benzene-1,2-diamine?
The IUPAC name of 2-N-(anilinomethyl)-1-N-[(4-phenylsulfanylphenyl)methyl]benzene-1,2-diamine (CID 145055487) is 2-N-(anilinomethyl)-1-N-[(4-phenylsulfanylphenyl)methyl]benzene-1,2-diamine.
What is the SMILES notation for 2-N-(anilinomethyl)-1-N-[(4-phenylsulfanylphenyl)methyl]benzene-1,2-diamine?
The canonical SMILES for 2-N-(anilinomethyl)-1-N-[(4-phenylsulfanylphenyl)methyl]benzene-1,2-diamine is c1ccc(NCNc2ccccc2NCc2ccc(Sc3ccccc3)cc2)cc1.
What is the InChIKey of 2-N-(anilinomethyl)-1-N-[(4-phenylsulfanylphenyl)methyl]benzene-1,2-diamine?
The InChIKey is WIBVFHYFZPXNOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3S/c1-3-9-22(10-4-1)28-20-29-26-14-8-7-13-25(26)27-19-21-15-17-24(18-16-21)30-23-11-5-2-6-12-23/h1-18,27-29H,19-20H2.
What are the key properties of 2-N-(anilinomethyl)-1-N-[(4-phenylsulfanylphenyl)methyl]benzene-1,2-diamine?
2-N-(anilinomethyl)-1-N-[(4-phenylsulfanylphenyl)methyl]benzene-1,2-diamine has a molecular weight of 411.57 g/mol, XLogP of 6.93, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(anilinomethyl)-1-N-[(4-phenylsulfanylphenyl)methyl]benzene-1,2-diamine is sourced from PubChem (CID 145055487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).