3-chloro-N-[(2-oxochromen-6-yl)carbamothioyl]benzamide

C17H11ClN2O3S — CID 2002186

IUPAC3-chloro-N-[(2-oxochromen-6-yl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc2oc(=O)ccc2c1)c1cccc(Cl)c1
InChIInChI=1S/C17H11ClN2O3S/c18-12-3-1-2-11(8-12)16(22)20-17(24)19-13-5-6-14-10(9-13)4-7-15(21)23-14/h1-9H,(H2,19,20,22,24)
InChIKeyPNXRXQQJTHQGLU-UHFFFAOYSA-N
MW358.81 g/mol
LogP3.57
Rot. Bonds2

About 3-chloro-N-[(2-oxochromen-6-yl)carbamothioyl]benzamide

3-chloro-N-[(2-oxochromen-6-yl)carbamothioyl]benzamide (PubChem CID 2002186) has the molecular formula C17H11ClN2O3S and a molecular weight of 358.81 g/mol. Its IUPAC name is 3-chloro-N-[(2-oxochromen-6-yl)carbamothioyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[(2-oxochromen-6-yl)carbamothioyl]benzamide
PubChem CID2002186
Molecular FormulaC17H11ClN2O3S
Molecular Weight358.81 g/mol
Exact Mass358.02
IUPAC Name3-chloro-N-[(2-oxochromen-6-yl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc2oc(=O)ccc2c1)c1cccc(Cl)c1
InChIInChI=1S/C17H11ClN2O3S/c18-12-3-1-2-11(8-12)16(22)20-17(24)19-13-5-6-14-10(9-13)4-7-15(21)23-14/h1-9H,(H2,19,20,22,24)
InChIKeyPNXRXQQJTHQGLU-UHFFFAOYSA-N
XLogP3.57
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.81
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-N-[(2-oxochromen-6-yl)carbamothioyl]benzamide
CID 934228
1-(2-Oxo-2H-chromene-3-carbonyl)-3-(3-chloro-4-fluorophenyl)thiourea (2f)
CID 118855519
N-[(2-oxochromen-6-yl)carbamothioyl]hexanamide
CID 2958923
4-(Acetylamino)phenyl 4-chlorobenzoate
CID 586902
N-((2-oxo-2H-chromen-6-yl)carbamothioyl)acetamide
CID 945468
N-[[3-methyl-4-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide
CID 1348809
3-methoxy-N-[[(2-oxo-1-benzopyran-6-yl)amino]-sulfanylidenemethyl]benzamide
CID 2005948
4-methoxy-N-((2-oxo-2H-chromen-6-yl)carbamothioyl)benzamide
CID 2012106
1-(2-Oxo-2H-chromene-3-carbonyl)-3-(3-chlorophenyl)thiourea (2e)
CID 118855518
N-[[4-(4-chlorophenoxy)phenyl]carbamothioyl]-2-methylbenzamide
CID 1048203
N-[[4-(4-chlorophenoxy)phenyl]carbamothioyl]-4-methylbenzamide
CID 1209279
5-[(3-Butoxybenzoyl)carbamothioylamino]-2-chlorobenzoic acid
CID 1846652

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2-oxochromen-6-yl)carbamothioyl]benzamide?
The IUPAC name of 3-chloro-N-[(2-oxochromen-6-yl)carbamothioyl]benzamide (CID 2002186) is 3-chloro-N-[(2-oxochromen-6-yl)carbamothioyl]benzamide.
What is the SMILES notation for 3-chloro-N-[(2-oxochromen-6-yl)carbamothioyl]benzamide?
The canonical SMILES for 3-chloro-N-[(2-oxochromen-6-yl)carbamothioyl]benzamide is O=C(NC(=S)Nc1ccc2oc(=O)ccc2c1)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[(2-oxochromen-6-yl)carbamothioyl]benzamide?
The InChIKey is PNXRXQQJTHQGLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN2O3S/c18-12-3-1-2-11(8-12)16(22)20-17(24)19-13-5-6-14-10(9-13)4-7-15(21)23-14/h1-9H,(H2,19,20,22,24).
What are the key properties of 3-chloro-N-[(2-oxochromen-6-yl)carbamothioyl]benzamide?
3-chloro-N-[(2-oxochromen-6-yl)carbamothioyl]benzamide has a molecular weight of 358.81 g/mol, XLogP of 3.57, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(2-oxochromen-6-yl)carbamothioyl]benzamide is sourced from PubChem (CID 2002186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).