2-chloro-N-[(4-propoxyphenyl)carbamothioyl]benzamide

C17H17ClN2O2S — CID 4943184

IUPAC2-chloro-N-[(4-propoxyphenyl)carbamothioyl]benzamide
SMILESCCCOc1ccc(NC(=S)NC(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C17H17ClN2O2S/c1-2-11-22-13-9-7-12(8-10-13)19-17(23)20-16(21)14-5-3-4-6-15(14)18/h3-10H,2,11H2,1H3,(H2,19,20,21,23)
InChIKeyLCMACOUACCZXFH-UHFFFAOYSA-N
MW348.86 g/mol
LogP4.26
Rot. Bonds5

About 2-chloro-N-[(4-propoxyphenyl)carbamothioyl]benzamide

2-chloro-N-[(4-propoxyphenyl)carbamothioyl]benzamide (PubChem CID 4943184) has the molecular formula C17H17ClN2O2S and a molecular weight of 348.86 g/mol. Its IUPAC name is 2-chloro-N-[(4-propoxyphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(4-propoxyphenyl)carbamothioyl]benzamide
PubChem CID4943184
Molecular FormulaC17H17ClN2O2S
Molecular Weight348.86 g/mol
Exact Mass348.07
IUPAC Name2-chloro-N-[(4-propoxyphenyl)carbamothioyl]benzamide
SMILESCCCOc1ccc(NC(=S)NC(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C17H17ClN2O2S/c1-2-11-22-13-9-7-12(8-10-13)19-17(23)20-16(21)14-5-3-4-6-15(14)18/h3-10H,2,11H2,1H3,(H2,19,20,21,23)
InChIKeyLCMACOUACCZXFH-UHFFFAOYSA-N
XLogP4.26
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.86
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-hexoxyphenyl)carbamothioyl]-2-propoxybenzamide
CID 4948875
N-[(4-methoxyphenyl)carbamothioyl]-2-propoxybenzamide
CID 4948583
N-[(4-butoxyphenyl)carbamothioyl]-2-pentoxybenzamide
CID 4947260
N-[(4-heptoxyphenyl)carbamothioyl]-2-pentoxybenzamide
CID 4951666
N-[(4-methoxyphenyl)carbamothioyl]-4-propoxybenzamide
CID 2283977
2,4-dichloro-N-[(4-ethoxyphenyl)carbamothioyl]benzamide
CID 1340247
2-ethoxy-N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17130749
2-(2-ethoxyethoxy)-N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17123092
5-bromo-2-propoxy-N-[(4-propoxyphenyl)carbamothioyl]benzamide
CID 17352134
2-fluoro-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 4958343
N-ethyl-4-[(4-propoxybenzoyl)carbamothioylamino]benzamide
CID 17234514
2,4-dichloro-N-(4-propoxyphenyl)benzamide
CID 4942968

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(4-propoxyphenyl)carbamothioyl]benzamide?
The IUPAC name of 2-chloro-N-[(4-propoxyphenyl)carbamothioyl]benzamide (CID 4943184) is 2-chloro-N-[(4-propoxyphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 2-chloro-N-[(4-propoxyphenyl)carbamothioyl]benzamide?
The canonical SMILES for 2-chloro-N-[(4-propoxyphenyl)carbamothioyl]benzamide is CCCOc1ccc(NC(=S)NC(=O)c2ccccc2Cl)cc1.
What is the InChIKey of 2-chloro-N-[(4-propoxyphenyl)carbamothioyl]benzamide?
The InChIKey is LCMACOUACCZXFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O2S/c1-2-11-22-13-9-7-12(8-10-13)19-17(23)20-16(21)14-5-3-4-6-15(14)18/h3-10H,2,11H2,1H3,(H2,19,20,21,23).
What are the key properties of 2-chloro-N-[(4-propoxyphenyl)carbamothioyl]benzamide?
2-chloro-N-[(4-propoxyphenyl)carbamothioyl]benzamide has a molecular weight of 348.86 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(4-propoxyphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 4943184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).