4-chloro-N-[(2-prop-2-enoxyphenyl)carbamothioyl]benzamide

C17H15ClN2O2S — CID 17098233

IUPAC4-chloro-N-[(2-prop-2-enoxyphenyl)carbamothioyl]benzamide
SMILESC=CCOc1ccccc1NC(=S)NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H15ClN2O2S/c1-2-11-22-15-6-4-3-5-14(15)19-17(23)20-16(21)12-7-9-13(18)10-8-12/h2-10H,1,11H2,(H2,19,20,21,23)
InChIKeyQDPBTNDVDITREV-UHFFFAOYSA-N
MW346.84 g/mol
LogP4.03
Rot. Bonds5

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

4-chloro-N-[(2-prop-2-enoxyphenyl)carbamothioyl]benzamide (PubChem CID 17098233) has the molecular formula C17H15ClN2O2S and a molecular weight of 346.84 g/mol. Its IUPAC name is 4-chloro-N-[(2-prop-2-enoxyphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(2-prop-2-enoxyphenyl)carbamothioyl]benzamide
PubChem CID17098233
Molecular FormulaC17H15ClN2O2S
Molecular Weight346.84 g/mol
Exact Mass346.05
IUPAC Name4-chloro-N-[(2-prop-2-enoxyphenyl)carbamothioyl]benzamide
SMILESC=CCOc1ccccc1NC(=S)NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H15ClN2O2S/c1-2-11-22-15-6-4-3-5-14(15)19-17(23)20-16(21)12-7-9-13(18)10-8-12/h2-10H,1,11H2,(H2,19,20,21,23)
InChIKeyQDPBTNDVDITREV-UHFFFAOYSA-N
XLogP4.03
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.84
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-iodo-4-methyl-N-[(2-prop-2-enoxyphenyl)carbamothioyl]benzamide
CID 17098260
3-nitro-N-[(2-prop-2-enoxyphenyl)carbamothioyl]benzamide
CID 17098235
4-phenyl-N-(2-prop-2-enoxyphenyl)benzamide
CID 17097892
N-[(2-ethoxyphenyl)carbamothioyl]-4-methylbenzamide
CID 1226913
3-(3-methylbutoxy)-N-[(2-prop-2-enoxyphenyl)carbamothioyl]benzamide
CID 17098310
4-tert-butyl-N-(2-prop-2-enoxyphenyl)benzamide
CID 17097960
(2-prop-2-enoxyphenyl)thiourea
CID 169357900
2-(4-chloroanilino)-N-(2-prop-2-enoxyphenyl)acetamide
CID 54810176
N-[(2-ethoxyphenyl)carbamothioyl]-4-methoxybenzamide
CID 1226908
N-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-4-propan-2-ylbenzamide
CID 17177776
N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17131025
2-(4-methoxyphenyl)-N-[(2-prop-2-enoxyphenyl)carbamothioyl]acetamide
CID 17098246

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2-prop-2-enoxyphenyl)carbamothioyl]benzamide?
The IUPAC name of 4-chloro-N-[(2-prop-2-enoxyphenyl)carbamothioyl]benzamide (CID 17098233) is 4-chloro-N-[(2-prop-2-enoxyphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 4-chloro-N-[(2-prop-2-enoxyphenyl)carbamothioyl]benzamide?
The canonical SMILES for 4-chloro-N-[(2-prop-2-enoxyphenyl)carbamothioyl]benzamide is C=CCOc1ccccc1NC(=S)NC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[(2-prop-2-enoxyphenyl)carbamothioyl]benzamide?
The InChIKey is QDPBTNDVDITREV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O2S/c1-2-11-22-15-6-4-3-5-14(15)19-17(23)20-16(21)12-7-9-13(18)10-8-12/h2-10H,1,11H2,(H2,19,20,21,23).
What are the key properties of 4-chloro-N-[(2-prop-2-enoxyphenyl)carbamothioyl]benzamide?
4-chloro-N-[(2-prop-2-enoxyphenyl)carbamothioyl]benzamide has a molecular weight of 346.84 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2-prop-2-enoxyphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 17098233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).