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

C15H18ClN3O2S — CID 3542788

IUPAC2-chloro-N-[(cyclohexanecarbonylamino)carbamothioyl]benzamide
SMILESO=C(NC(=S)NNC(=O)C1CCCCC1)c1ccccc1Cl
InChIInChI=1S/C15H18ClN3O2S/c16-12-9-5-4-8-11(12)14(21)17-15(22)19-18-13(20)10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7H2,(H,18,20)(H2,17,19,21,22)
InChIKeyZFDOTGKQCUVVET-UHFFFAOYSA-N
MW339.85 g/mol
LogP2.56
Rot. Bonds2

About 2-chloro-N-[(cyclohexanecarbonylamino)carbamothioyl]benzamide

2-chloro-N-[(cyclohexanecarbonylamino)carbamothioyl]benzamide (PubChem CID 3542788) has the molecular formula C15H18ClN3O2S and a molecular weight of 339.85 g/mol. Its IUPAC name is 2-chloro-N-[(cyclohexanecarbonylamino)carbamothioyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(cyclohexanecarbonylamino)carbamothioyl]benzamide
PubChem CID3542788
Molecular FormulaC15H18ClN3O2S
Molecular Weight339.85 g/mol
Exact Mass339.08
IUPAC Name2-chloro-N-[(cyclohexanecarbonylamino)carbamothioyl]benzamide
SMILESO=C(NC(=S)NNC(=O)C1CCCCC1)c1ccccc1Cl
InChIInChI=1S/C15H18ClN3O2S/c16-12-9-5-4-8-11(12)14(21)17-15(22)19-18-13(20)10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7H2,(H,18,20)(H2,17,19,21,22)
InChIKeyZFDOTGKQCUVVET-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

3-chloro-N-[(cyclohexanecarbonylamino)carbamothioyl]benzamide
CID 4940684
2-chloro-N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide
CID 3542789
2-chloro-N-[(2S)-1-[2-(cyclohexanecarbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 9327127
N-[[(2-aminobenzoyl)amino]carbamothioyl]cyclopentanecarboxamide
CID 136575719
(1R,6R)-N'-(2-chlorobenzoyl)bicyclo[4.1.0]heptane-7-carbohydrazide
CID 795714
2-chloro-N-[(pyridine-4-carbonylamino)carbamothioyl]benzamide
CID 3534444
2-chloro-N-[[(3,4,5-trihydroxybenzoyl)amino]carbamothioyl]benzamide
CID 175208725
1-[(2-chlorobenzoyl)amino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 8657236
(3R)-3-[[(2-chlorobenzoyl)amino]carbamoyl]piperidine-1-carboxamide
CID 8870376
2-amino-N'-(cyclopentanecarbonyl)benzohydrazide
CID 101455065
N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-2-nitrobenzamide
CID 3484479
N-[(1-benzylpiperidin-4-yl)carbamothioyl]-2-chlorobenzamide
CID 17176573

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(cyclohexanecarbonylamino)carbamothioyl]benzamide?
The IUPAC name of 2-chloro-N-[(cyclohexanecarbonylamino)carbamothioyl]benzamide (CID 3542788) is 2-chloro-N-[(cyclohexanecarbonylamino)carbamothioyl]benzamide.
What is the SMILES notation for 2-chloro-N-[(cyclohexanecarbonylamino)carbamothioyl]benzamide?
The canonical SMILES for 2-chloro-N-[(cyclohexanecarbonylamino)carbamothioyl]benzamide is O=C(NC(=S)NNC(=O)C1CCCCC1)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[(cyclohexanecarbonylamino)carbamothioyl]benzamide?
The InChIKey is ZFDOTGKQCUVVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O2S/c16-12-9-5-4-8-11(12)14(21)17-15(22)19-18-13(20)10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7H2,(H,18,20)(H2,17,19,21,22).
What are the key properties of 2-chloro-N-[(cyclohexanecarbonylamino)carbamothioyl]benzamide?
2-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 2-chloro-N-[(cyclohexanecarbonylamino)carbamothioyl]benzamide is sourced from PubChem (CID 3542788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).