3-(2-amino-2-sulfanylideneethyl)-N-(3-chloro-4-methylphenyl)benzamide

C16H15ClN2OS — CID 94806381

IUPAC3-(2-amino-2-sulfanylideneethyl)-N-(3-chloro-4-methylphenyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(CC(N)=S)c2)cc1Cl
InChIInChI=1S/C16H15ClN2OS/c1-10-5-6-13(9-14(10)17)19-16(20)12-4-2-3-11(7-12)8-15(18)21/h2-7,9H,8H2,1H3,(H2,18,21)(H,19,20)
InChIKeyDRIAHWVUTOABKV-UHFFFAOYSA-N
MW318.83 g/mol
LogP3.73
Rot. Bonds4

About 3-(2-amino-2-sulfanylideneethyl)-N-(3-chloro-4-methylphenyl)benzamide

3-(2-amino-2-sulfanylideneethyl)-N-(3-chloro-4-methylphenyl)benzamide (PubChem CID 94806381) has the molecular formula C16H15ClN2OS and a molecular weight of 318.83 g/mol. Its IUPAC name is 3-(2-amino-2-sulfanylideneethyl)-N-(3-chloro-4-methylphenyl)benzamide.

Molecular Properties

Compound Name3-(2-amino-2-sulfanylideneethyl)-N-(3-chloro-4-methylphenyl)benzamide
PubChem CID94806381
Molecular FormulaC16H15ClN2OS
Molecular Weight318.83 g/mol
Exact Mass318.06
IUPAC Name3-(2-amino-2-sulfanylideneethyl)-N-(3-chloro-4-methylphenyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(CC(N)=S)c2)cc1Cl
InChIInChI=1S/C16H15ClN2OS/c1-10-5-6-13(9-14(10)17)19-16(20)12-4-2-3-11(7-12)8-15(18)21/h2-7,9H,8H2,1H3,(H2,18,21)(H,19,20)
InChIKeyDRIAHWVUTOABKV-UHFFFAOYSA-N
XLogP3.73
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.83
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2-amino-2-sulfanylideneethyl)-N-(3-chlorophenyl)benzamide
CID 82179528
3-(2-amino-2-sulfanylideneethyl)-N-(4-ethylphenyl)benzamide
CID 82179523
N-(3-chloro-4-methylphenyl)-3-methylbenzamide
CID 710448
N-(3-carbamothioylphenyl)-3-chloro-4-methylbenzamide
CID 63195318
N-(3-chloro-4-methylphenyl)-3-(2-methylpropanoylamino)benzamide
CID 2937599
3-[(3-chloro-4-methylphenyl)carbamothioylamino]benzamide
CID 53489414
N-(3-chloro-4-methylphenyl)-3-[2-[2-methoxyethyl(methyl)amino]ethyl]benzamide
CID 146477217
3-(3-aminoprop-1-ynyl)-N-(3-chloro-4-methylphenyl)benzamide
CID 60821177
N-(3-chloro-4-methylphenyl)-3-(ethylsulfonylamino)benzamide
CID 36805136
1-N-(3-chloro-4-methylphenyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 109056621
N-[4-(2-amino-2-sulfanylideneethyl)phenyl]-3-bromobenzamide
CID 62301577
N-(3-chloro-4-methylphenyl)-3-(cyclopropanecarbonylamino)benzamide
CID 37032402

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-2-sulfanylideneethyl)-N-(3-chloro-4-methylphenyl)benzamide?
The IUPAC name of 3-(2-amino-2-sulfanylideneethyl)-N-(3-chloro-4-methylphenyl)benzamide (CID 94806381) is 3-(2-amino-2-sulfanylideneethyl)-N-(3-chloro-4-methylphenyl)benzamide.
What is the SMILES notation for 3-(2-amino-2-sulfanylideneethyl)-N-(3-chloro-4-methylphenyl)benzamide?
The canonical SMILES for 3-(2-amino-2-sulfanylideneethyl)-N-(3-chloro-4-methylphenyl)benzamide is Cc1ccc(NC(=O)c2cccc(CC(N)=S)c2)cc1Cl.
What is the InChIKey of 3-(2-amino-2-sulfanylideneethyl)-N-(3-chloro-4-methylphenyl)benzamide?
The InChIKey is DRIAHWVUTOABKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2OS/c1-10-5-6-13(9-14(10)17)19-16(20)12-4-2-3-11(7-12)8-15(18)21/h2-7,9H,8H2,1H3,(H2,18,21)(H,19,20).
What are the key properties of 3-(2-amino-2-sulfanylideneethyl)-N-(3-chloro-4-methylphenyl)benzamide?
3-(2-amino-2-sulfanylideneethyl)-N-(3-chloro-4-methylphenyl)benzamide has a molecular weight of 318.83 g/mol, XLogP of 3.73, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-2-sulfanylideneethyl)-N-(3-chloro-4-methylphenyl)benzamide is sourced from PubChem (CID 94806381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).