2-chloro-4-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzoic acid

C18H17ClN2O4S — CID 3737122

IUPAC2-chloro-4-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzoic acid
SMILESCC(C)Oc1cccc(C(=O)NC(=S)Nc2ccc(C(=O)O)c(Cl)c2)c1
InChIInChI=1S/C18H17ClN2O4S/c1-10(2)25-13-5-3-4-11(8-13)16(22)21-18(26)20-12-6-7-14(17(23)24)15(19)9-12/h3-10H,1-2H3,(H,23,24)(H2,20,21,22,26)
InChIKeyFMTSPSFBZUMWFK-UHFFFAOYSA-N
MW392.86 g/mol
LogP3.95
Rot. Bonds5

About 2-chloro-4-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzoic acid

2-chloro-4-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzoic acid (PubChem CID 3737122) has the molecular formula C18H17ClN2O4S and a molecular weight of 392.86 g/mol. Its IUPAC name is 2-chloro-4-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzoic acid
PubChem CID3737122
Molecular FormulaC18H17ClN2O4S
Molecular Weight392.86 g/mol
Exact Mass392.06
IUPAC Name2-chloro-4-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzoic acid
SMILESCC(C)Oc1cccc(C(=O)NC(=S)Nc2ccc(C(=O)O)c(Cl)c2)c1
InChIInChI=1S/C18H17ClN2O4S/c1-10(2)25-13-5-3-4-11(8-13)16(22)21-18(26)20-12-6-7-14(17(23)24)15(19)9-12/h3-10H,1-2H3,(H,23,24)(H2,20,21,22,26)
InChIKeyFMTSPSFBZUMWFK-UHFFFAOYSA-N
XLogP3.95
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.86
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(phenylcarbamothioyl)-3-propan-2-yloxybenzamide
CID 823875
N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 17116177
N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 4303430
N-[(4-carbamoylphenyl)carbamothioyl]-3-propan-2-yloxybenzamide
CID 17142636
4-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzoate
CID 7316263
N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 17142762
methyl 3-[(3-propan-2-yloxyphenyl)carbamothioylcarbamoyl]benzoate
CID 17175732
5-bromo-2-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzoic acid
CID 4513373
N-[[3-[(2-phenylacetyl)amino]phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 17235910
2,4-dichloro-5-[(3-propan-2-yloxybenzoyl)amino]benzoic acid
CID 28672335
3-(3-methylbutoxy)-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17154914
3-propan-2-yloxy-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17142700

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzoic acid?
The IUPAC name of 2-chloro-4-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzoic acid (CID 3737122) is 2-chloro-4-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzoic acid.
What is the SMILES notation for 2-chloro-4-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzoic acid?
The canonical SMILES for 2-chloro-4-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzoic acid is CC(C)Oc1cccc(C(=O)NC(=S)Nc2ccc(C(=O)O)c(Cl)c2)c1.
What is the InChIKey of 2-chloro-4-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzoic acid?
The InChIKey is FMTSPSFBZUMWFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O4S/c1-10(2)25-13-5-3-4-11(8-13)16(22)21-18(26)20-12-6-7-14(17(23)24)15(19)9-12/h3-10H,1-2H3,(H,23,24)(H2,20,21,22,26).
What are the key properties of 2-chloro-4-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzoic acid?
2-chloro-4-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzoic acid has a molecular weight of 392.86 g/mol, XLogP of 3.95, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzoic acid is sourced from PubChem (CID 3737122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).