3-chloro-N-[(cyclohexanecarbonylamino)carbamothioyl]benzamide

C15H18ClN3O2S — CID 4940684

IUPAC3-chloro-N-[(cyclohexanecarbonylamino)carbamothioyl]benzamide
SMILESO=C(NC(=S)NNC(=O)C1CCCCC1)c1cccc(Cl)c1
InChIInChI=1S/C15H18ClN3O2S/c16-12-8-4-7-11(9-12)13(20)17-15(22)19-18-14(21)10-5-2-1-3-6-10/h4,7-10H,1-3,5-6H2,(H,18,21)(H2,17,19,20,22)
InChIKeyYALPQOGFFJQVNG-UHFFFAOYSA-N
MW339.85 g/mol
LogP2.56
Rot. Bonds2

About 3-chloro-N-[(cyclohexanecarbonylamino)carbamothioyl]benzamide

3-chloro-N-[(cyclohexanecarbonylamino)carbamothioyl]benzamide (PubChem CID 4940684) has the molecular formula C15H18ClN3O2S and a molecular weight of 339.85 g/mol. Its IUPAC name is 3-chloro-N-[(cyclohexanecarbonylamino)carbamothioyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[(cyclohexanecarbonylamino)carbamothioyl]benzamide
PubChem CID4940684
Molecular FormulaC15H18ClN3O2S
Molecular Weight339.85 g/mol
Exact Mass339.08
IUPAC Name3-chloro-N-[(cyclohexanecarbonylamino)carbamothioyl]benzamide
SMILESO=C(NC(=S)NNC(=O)C1CCCCC1)c1cccc(Cl)c1
InChIInChI=1S/C15H18ClN3O2S/c16-12-8-4-7-11(9-12)13(20)17-15(22)19-18-14(21)10-5-2-1-3-6-10/h4,7-10H,1-3,5-6H2,(H,18,21)(H2,17,19,20,22)
InChIKeyYALPQOGFFJQVNG-UHFFFAOYSA-N
XLogP2.56
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.85
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[(cyclohexanecarbonylamino)carbamothioyl]benzamide
CID 3542788
3-chloro-N-[[4-(cyclohexylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 28587912
3-chloro-N-[cyclohexyl(methyl)carbamothioyl]benzamide
CID 4940486
3-chloro-N-[1-(cyclohexanecarbonyl)piperidin-4-yl]benzamide
CID 46463549
3-chloro-N-[(3,5-dichlorophenyl)carbamothioyl]benzamide
CID 2279775
3-chloro-N-(methylcarbamoylcarbamothioyl)benzamide
CID 2768727
3-chloro-N-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 4940489
3-chloro-N-(4-methylpiperidine-1-carbothioyl)benzamide
CID 4940435
3-chloro-N-pyrrolidin-1-ylbenzamide
CID 54164805
3-butan-2-yloxy-N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide
CID 17150233
3-chloro-N-[[(2-naphthalen-2-yloxyacetyl)amino]carbamothioyl]benzamide
CID 4940623
5-bromo-2-[(3-chlorobenzoyl)carbamothioylamino]benzoic acid
CID 4513781

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(cyclohexanecarbonylamino)carbamothioyl]benzamide?
The IUPAC name of 3-chloro-N-[(cyclohexanecarbonylamino)carbamothioyl]benzamide (CID 4940684) is 3-chloro-N-[(cyclohexanecarbonylamino)carbamothioyl]benzamide.
What is the SMILES notation for 3-chloro-N-[(cyclohexanecarbonylamino)carbamothioyl]benzamide?
The canonical SMILES for 3-chloro-N-[(cyclohexanecarbonylamino)carbamothioyl]benzamide is O=C(NC(=S)NNC(=O)C1CCCCC1)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[(cyclohexanecarbonylamino)carbamothioyl]benzamide?
The InChIKey is YALPQOGFFJQVNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O2S/c16-12-8-4-7-11(9-12)13(20)17-15(22)19-18-14(21)10-5-2-1-3-6-10/h4,7-10H,1-3,5-6H2,(H,18,21)(H2,17,19,20,22).
What are the key properties of 3-chloro-N-[(cyclohexanecarbonylamino)carbamothioyl]benzamide?
3-chloro-N-[(cyclohexanecarbonylamino)carbamothioyl]benzamide has a molecular weight of 339.85 g/mol, XLogP of 2.56, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(cyclohexanecarbonylamino)carbamothioyl]benzamide is sourced from PubChem (CID 4940684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).