2-chloro-N-[cyclohexyl(prop-2-enyl)carbamothioyl]benzamide

C17H21ClN2OS — CID 3809645

IUPAC2-chloro-N-[cyclohexyl(prop-2-enyl)carbamothioyl]benzamide
SMILESC=CCN(C(=S)NC(=O)c1ccccc1Cl)C1CCCCC1
InChIInChI=1S/C17H21ClN2OS/c1-2-12-20(13-8-4-3-5-9-13)17(22)19-16(21)14-10-6-7-11-15(14)18/h2,6-7,10-11,13H,1,3-5,8-9,12H2,(H,19,21,22)
InChIKeyRNYDPCCUFJSFQY-UHFFFAOYSA-N
MW336.89 g/mol
LogP4.18
Rot. Bonds4

About 2-chloro-N-[cyclohexyl(prop-2-enyl)carbamothioyl]benzamide

2-chloro-N-[cyclohexyl(prop-2-enyl)carbamothioyl]benzamide (PubChem CID 3809645) has the molecular formula C17H21ClN2OS and a molecular weight of 336.89 g/mol. Its IUPAC name is 2-chloro-N-[cyclohexyl(prop-2-enyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[cyclohexyl(prop-2-enyl)carbamothioyl]benzamide
PubChem CID3809645
Molecular FormulaC17H21ClN2OS
Molecular Weight336.89 g/mol
Exact Mass336.11
IUPAC Name2-chloro-N-[cyclohexyl(prop-2-enyl)carbamothioyl]benzamide
SMILESC=CCN(C(=S)NC(=O)c1ccccc1Cl)C1CCCCC1
InChIInChI=1S/C17H21ClN2OS/c1-2-12-20(13-8-4-3-5-9-13)17(22)19-16(21)14-10-6-7-11-15(14)18/h2,6-7,10-11,13H,1,3-5,8-9,12H2,(H,19,21,22)
InChIKeyRNYDPCCUFJSFQY-UHFFFAOYSA-N
XLogP4.18
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.89
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

1-cyclohexyl-3-(3,4-dichlorophenyl)-1-prop-2-enylthiourea
CID 3820708
1-cyclohexyl-3-(2,3-dichlorophenyl)-1-prop-2-enylurea
CID 3833190
2-chloro-N-[(cyclohexanecarbonylamino)carbamothioyl]benzamide
CID 3542788
3-[4-chloro-3-(trifluoromethyl)phenyl]-1-cyclohexyl-1-prop-2-enylurea
CID 3790430
2-anilino-N-cyclopentyl-N-prop-2-enylacetamide
CID 54872346
methyl 2-[[cyclopentyl(prop-2-enyl)carbamoyl]amino]benzoate
CID 23991843
3-[cyclopentyl(prop-2-enyl)amino]-3-oxopropanoic acid
CID 62230761
N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-2-chlorobenzamide
CID 1015661
1-(2-chlorobenzoyl)-N,N-bis(prop-2-enyl)piperidine-4-carboxamide
CID 17223319
2-chloro-N-[4-(dicyclohexylcarbamoyl)phenyl]benzamide
CID 2214995
2-chloro-N-cyclopentylbenzamide
CID 669043
N-carbamothioyl-2-chlorobenzamide
CID 3909253

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[cyclohexyl(prop-2-enyl)carbamothioyl]benzamide?
The IUPAC name of 2-chloro-N-[cyclohexyl(prop-2-enyl)carbamothioyl]benzamide (CID 3809645) is 2-chloro-N-[cyclohexyl(prop-2-enyl)carbamothioyl]benzamide.
What is the SMILES notation for 2-chloro-N-[cyclohexyl(prop-2-enyl)carbamothioyl]benzamide?
The canonical SMILES for 2-chloro-N-[cyclohexyl(prop-2-enyl)carbamothioyl]benzamide is C=CCN(C(=S)NC(=O)c1ccccc1Cl)C1CCCCC1.
What is the InChIKey of 2-chloro-N-[cyclohexyl(prop-2-enyl)carbamothioyl]benzamide?
The InChIKey is RNYDPCCUFJSFQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2OS/c1-2-12-20(13-8-4-3-5-9-13)17(22)19-16(21)14-10-6-7-11-15(14)18/h2,6-7,10-11,13H,1,3-5,8-9,12H2,(H,19,21,22).
What are the key properties of 2-chloro-N-[cyclohexyl(prop-2-enyl)carbamothioyl]benzamide?
2-chloro-N-[cyclohexyl(prop-2-enyl)carbamothioyl]benzamide has a molecular weight of 336.89 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[cyclohexyl(prop-2-enyl)carbamothioyl]benzamide is sourced from PubChem (CID 3809645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).