N-[[2-[(3-cyanophenyl)sulfanylamino]-6-methylphenyl]methyl]formamide

C16H15N3OS — CID 139366377

IUPACN-[[2-[(3-cyanophenyl)sulfanylamino]-6-methylphenyl]methyl]formamide
SMILESCc1cccc(NSc2cccc(C#N)c2)c1CNC=O
InChIInChI=1S/C16H15N3OS/c1-12-4-2-7-16(15(12)10-18-11-20)19-21-14-6-3-5-13(8-14)9-17/h2-8,11,19H,10H2,1H3,(H,18,20)
InChIKeyYZJADEHGWWFVGK-UHFFFAOYSA-N
MW297.38 g/mol
LogP3.23
Rot. Bonds6

About N-[[2-[(3-cyanophenyl)sulfanylamino]-6-methylphenyl]methyl]formamide

N-[[2-[(3-cyanophenyl)sulfanylamino]-6-methylphenyl]methyl]formamide (PubChem CID 139366377) has the molecular formula C16H15N3OS and a molecular weight of 297.38 g/mol. Its IUPAC name is N-[[2-[(3-cyanophenyl)sulfanylamino]-6-methylphenyl]methyl]formamide.

Molecular Properties

Compound NameN-[[2-[(3-cyanophenyl)sulfanylamino]-6-methylphenyl]methyl]formamide
PubChem CID139366377
Molecular FormulaC16H15N3OS
Molecular Weight297.38 g/mol
Exact Mass297.09
IUPAC NameN-[[2-[(3-cyanophenyl)sulfanylamino]-6-methylphenyl]methyl]formamide
SMILESCc1cccc(NSc2cccc(C#N)c2)c1CNC=O
InChIInChI=1S/C16H15N3OS/c1-12-4-2-7-16(15(12)10-18-11-20)19-21-14-6-3-5-13(8-14)9-17/h2-8,11,19H,10H2,1H3,(H,18,20)
InChIKeyYZJADEHGWWFVGK-UHFFFAOYSA-N
XLogP3.23
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(4-methyl-1H-indol-7-yl)amino]sulfanylbenzonitrile
CID 139366366
3-[(3-formyl-4-methyl-1H-indol-7-yl)amino]sulfanylbenzonitrile
CID 139366368
4-[(3-cyanophenyl)sulfanylamino]-1H-indole-3-carbonitrile
CID 139366487
4-[(2,6-dimethylphenyl)methylamino]-3-fluorobenzonitrile
CID 81333601
3-(2,4,6-trimethylphenyl)sulfanylbenzonitrile
CID 91875694
3-[3-(2,6-dimethylphenyl)propanoyl]benzonitrile
CID 24726384
3-prop-2-enylsulfanylbenzonitrile
CID 101210262
3-[[(3,4-dimethylphenyl)methylamino]methyl]benzonitrile
CID 54936274
1-(2-amino-4-cyanophenyl)-3-[(2,6-dimethylphenyl)methyl]urea
CID 143443807
N-(3-cyanophenyl)-N'-(2,3-dimethylphenyl)propanediamide
CID 108953919
methyl 3-(3-cyanophenyl)sulfanylpropanoate
CID 102818427
1-(3-cyanophenyl)sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 167062764

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(3-cyanophenyl)sulfanylamino]-6-methylphenyl]methyl]formamide?
The IUPAC name of N-[[2-[(3-cyanophenyl)sulfanylamino]-6-methylphenyl]methyl]formamide (CID 139366377) is N-[[2-[(3-cyanophenyl)sulfanylamino]-6-methylphenyl]methyl]formamide.
What is the SMILES notation for N-[[2-[(3-cyanophenyl)sulfanylamino]-6-methylphenyl]methyl]formamide?
The canonical SMILES for N-[[2-[(3-cyanophenyl)sulfanylamino]-6-methylphenyl]methyl]formamide is Cc1cccc(NSc2cccc(C#N)c2)c1CNC=O.
What is the InChIKey of N-[[2-[(3-cyanophenyl)sulfanylamino]-6-methylphenyl]methyl]formamide?
The InChIKey is YZJADEHGWWFVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3OS/c1-12-4-2-7-16(15(12)10-18-11-20)19-21-14-6-3-5-13(8-14)9-17/h2-8,11,19H,10H2,1H3,(H,18,20).
What are the key properties of N-[[2-[(3-cyanophenyl)sulfanylamino]-6-methylphenyl]methyl]formamide?
N-[[2-[(3-cyanophenyl)sulfanylamino]-6-methylphenyl]methyl]formamide has a molecular weight of 297.38 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(3-cyanophenyl)sulfanylamino]-6-methylphenyl]methyl]formamide is sourced from PubChem (CID 139366377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).