3-[[2-(4-chlorophenyl)acetyl]carbamothioylamino]benzamide

C16H14ClN3O2S — CID 26160978

IUPAC3-[[2-(4-chlorophenyl)acetyl]carbamothioylamino]benzamide
SMILESNC(=O)c1cccc(NC(=S)NC(=O)Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C16H14ClN3O2S/c17-12-6-4-10(5-7-12)8-14(21)20-16(23)19-13-3-1-2-11(9-13)15(18)22/h1-7,9H,8H2,(H2,18,22)(H2,19,20,21,23)
InChIKeyCESUFYSEHVBHFB-UHFFFAOYSA-N
MW347.83 g/mol
LogP2.49
Rot. Bonds4

About 3-[[2-(4-chlorophenyl)acetyl]carbamothioylamino]benzamide

3-[[2-(4-chlorophenyl)acetyl]carbamothioylamino]benzamide (PubChem CID 26160978) has the molecular formula C16H14ClN3O2S and a molecular weight of 347.83 g/mol. Its IUPAC name is 3-[[2-(4-chlorophenyl)acetyl]carbamothioylamino]benzamide.

Molecular Properties

Compound Name3-[[2-(4-chlorophenyl)acetyl]carbamothioylamino]benzamide
PubChem CID26160978
Molecular FormulaC16H14ClN3O2S
Molecular Weight347.83 g/mol
Exact Mass347.05
IUPAC Name3-[[2-(4-chlorophenyl)acetyl]carbamothioylamino]benzamide
SMILESNC(=O)c1cccc(NC(=S)NC(=O)Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C16H14ClN3O2S/c17-12-6-4-10(5-7-12)8-14(21)20-16(23)19-13-3-1-2-11(9-13)15(18)22/h1-7,9H,8H2,(H2,18,22)(H2,19,20,21,23)
InChIKeyCESUFYSEHVBHFB-UHFFFAOYSA-N
XLogP2.49
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.83
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-phenylacetyl)carbamothioylamino]benzamide
CID 26160937
2-(4-chlorophenyl)-N-[(3-hydroxyphenyl)carbamothioyl]acetamide
CID 4939207
2-(4-chlorophenyl)-N-[[3-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]acetamide
CID 26162077
N-[(3-chlorophenyl)carbamothioyl]-2-phenylacetamide
CID 916501
2-(4-chlorophenyl)-N-[(3-propan-2-yloxyphenyl)carbamothioyl]acetamide
CID 17154881
2-(4-chlorophenyl)-N-[(3-ethoxyphenyl)carbamothioyl]acetamide
CID 17098382
3-[[2-[4-(aminomethyl)phenyl]acetyl]amino]benzamide
CID 107811064
4-[(2-phenylacetyl)carbamothioylamino]benzamide
CID 916512
2-(4-carbamothioylphenyl)-N-(3-chlorophenyl)acetamide
CID 63589612
N-[(3-hydroxyphenyl)carbamothioyl]-2-(4-methoxyphenyl)acetamide
CID 4939160
N-[[3-(hydroxymethyl)phenyl]carbamothioyl]-2-phenylacetamide
CID 3305913
2-(4-chlorophenyl)-N-[(2-hydroxyphenyl)carbamothioyl]acetamide
CID 817114

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-chlorophenyl)acetyl]carbamothioylamino]benzamide?
The IUPAC name of 3-[[2-(4-chlorophenyl)acetyl]carbamothioylamino]benzamide (CID 26160978) is 3-[[2-(4-chlorophenyl)acetyl]carbamothioylamino]benzamide.
What is the SMILES notation for 3-[[2-(4-chlorophenyl)acetyl]carbamothioylamino]benzamide?
The canonical SMILES for 3-[[2-(4-chlorophenyl)acetyl]carbamothioylamino]benzamide is NC(=O)c1cccc(NC(=S)NC(=O)Cc2ccc(Cl)cc2)c1.
What is the InChIKey of 3-[[2-(4-chlorophenyl)acetyl]carbamothioylamino]benzamide?
The InChIKey is CESUFYSEHVBHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O2S/c17-12-6-4-10(5-7-12)8-14(21)20-16(23)19-13-3-1-2-11(9-13)15(18)22/h1-7,9H,8H2,(H2,18,22)(H2,19,20,21,23).
What are the key properties of 3-[[2-(4-chlorophenyl)acetyl]carbamothioylamino]benzamide?
3-[[2-(4-chlorophenyl)acetyl]carbamothioylamino]benzamide has a molecular weight of 347.83 g/mol, XLogP of 2.49, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-chlorophenyl)acetyl]carbamothioylamino]benzamide is sourced from PubChem (CID 26160978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).