3-(carbamothioylamino)-4-chlorobenzamide

C8H8ClN3OS — CID 86665570

IUPAC3-(carbamothioylamino)-4-chlorobenzamide
SMILESNC(=O)c1ccc(Cl)c(NC(N)=S)c1
InChIInChI=1S/C8H8ClN3OS/c9-5-2-1-4(7(10)13)3-6(5)12-8(11)14/h1-3H,(H2,10,13)(H3,11,12,14)
InChIKeyOERHMVBKOVAPNZ-UHFFFAOYSA-N
MW229.69 g/mol
LogP1.09
Rot. Bonds2

About 3-(carbamothioylamino)-4-chlorobenzamide

3-(carbamothioylamino)-4-chlorobenzamide (PubChem CID 86665570) has the molecular formula C8H8ClN3OS and a molecular weight of 229.69 g/mol. Its IUPAC name is 3-(carbamothioylamino)-4-chlorobenzamide.

Molecular Properties

Compound Name3-(carbamothioylamino)-4-chlorobenzamide
PubChem CID86665570
Molecular FormulaC8H8ClN3OS
Molecular Weight229.69 g/mol
Exact Mass229.01
IUPAC Name3-(carbamothioylamino)-4-chlorobenzamide
SMILESNC(=O)c1ccc(Cl)c(NC(N)=S)c1
InChIInChI=1S/C8H8ClN3OS/c9-5-2-1-4(7(10)13)3-6(5)12-8(11)14/h1-3H,(H2,10,13)(H3,11,12,14)
InChIKeyOERHMVBKOVAPNZ-UHFFFAOYSA-N
XLogP1.09
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.69
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(1-aminocyclopropanecarbonyl)amino]-4-chlorobenzamide
CID 65464421
4-chloro-3-[[2-(4-chlorophenyl)acetyl]amino]benzamide
CID 50875886
4-chloro-3-(sulfamoylamino)benzamide
CID 112573335
2-amino-N-(5-carbamoyl-2-chlorophenyl)butanediamide
CID 60847978
3-[[4-(bromomethyl)benzoyl]amino]-4-chlorobenzamide
CID 102851094
3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-4-chlorobenzamide
CID 61154980
4-chloro-3-[(3-methoxybenzoyl)amino]benzamide
CID 50875837
N-(5-carbamoyl-2-chlorophenyl)-2-chlorofuran-3-carboxamide
CID 106685896
3-[[2-(aminomethyl)-3-methylbutanoyl]amino]-4-chlorobenzamide
CID 65225825
4-chloro-3-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]benzamide
CID 112604455
4-amino-N-(5-carbamoyl-2-chlorophenyl)oxane-4-carboxamide
CID 115293838
4,5-dibromo-N-(5-carbamoyl-2-chlorophenyl)thiophene-2-carboxamide
CID 78954012

Frequently Asked Questions

What is the IUPAC name of 3-(carbamothioylamino)-4-chlorobenzamide?
The IUPAC name of 3-(carbamothioylamino)-4-chlorobenzamide (CID 86665570) is 3-(carbamothioylamino)-4-chlorobenzamide.
What is the SMILES notation for 3-(carbamothioylamino)-4-chlorobenzamide?
The canonical SMILES for 3-(carbamothioylamino)-4-chlorobenzamide is NC(=O)c1ccc(Cl)c(NC(N)=S)c1.
What is the InChIKey of 3-(carbamothioylamino)-4-chlorobenzamide?
The InChIKey is OERHMVBKOVAPNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClN3OS/c9-5-2-1-4(7(10)13)3-6(5)12-8(11)14/h1-3H,(H2,10,13)(H3,11,12,14).
What are the key properties of 3-(carbamothioylamino)-4-chlorobenzamide?
3-(carbamothioylamino)-4-chlorobenzamide has a molecular weight of 229.69 g/mol, XLogP of 1.09, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carbamothioylamino)-4-chlorobenzamide is sourced from PubChem (CID 86665570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).