N-[(2-bromo-4-methylphenyl)carbamothioyl]cyclohexanecarboxamide

C15H19BrN2OS — CID 2362359

IUPACN-[(2-bromo-4-methylphenyl)carbamothioyl]cyclohexanecarboxamide
SMILESCc1ccc(NC(=S)NC(=O)C2CCCCC2)c(Br)c1
InChIInChI=1S/C15H19BrN2OS/c1-10-7-8-13(12(16)9-10)17-15(20)18-14(19)11-5-3-2-4-6-11/h7-9,11H,2-6H2,1H3,(H2,17,18,19,20)
InChIKeyJVNMMMAQNMQZHL-UHFFFAOYSA-N
MW355.30 g/mol
LogP4.15
Rot. Bonds2

About N-[(2-bromo-4-methylphenyl)carbamothioyl]cyclohexanecarboxamide

N-[(2-bromo-4-methylphenyl)carbamothioyl]cyclohexanecarboxamide (PubChem CID 2362359) has the molecular formula C15H19BrN2OS and a molecular weight of 355.30 g/mol. Its IUPAC name is N-[(2-bromo-4-methylphenyl)carbamothioyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[(2-bromo-4-methylphenyl)carbamothioyl]cyclohexanecarboxamide
PubChem CID2362359
Molecular FormulaC15H19BrN2OS
Molecular Weight355.30 g/mol
Exact Mass354.04
IUPAC NameN-[(2-bromo-4-methylphenyl)carbamothioyl]cyclohexanecarboxamide
SMILESCc1ccc(NC(=S)NC(=O)C2CCCCC2)c(Br)c1
InChIInChI=1S/C15H19BrN2OS/c1-10-7-8-13(12(16)9-10)17-15(20)18-14(19)11-5-3-2-4-6-11/h7-9,11H,2-6H2,1H3,(H2,17,18,19,20)
InChIKeyJVNMMMAQNMQZHL-UHFFFAOYSA-N
XLogP4.15
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.30
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-{[(2-methylphenyl)amino]carbonothioyl}cyclohexanecarboxamide
CID 797213
N-(phenylcarbamothioyl)cyclohexanecarboxamide
CID 797446
N-[(4-cyanophenyl)carbamothioyl]cyclohexanecarboxamide
CID 2362357
N-[(2-bromo-4-methylphenyl)carbamothioyl]cyclopentanecarboxamide
CID 2375679
3-(2-Bromo-4-methylphenyl)-1-phenylurea
CID 787520
N-[(2-bromo-4-propan-2-ylphenyl)carbamothioyl]adamantane-1-carboxamide
CID 168294100
N-(2-bromo-4-methylphenyl)-2-cyclopentylacetamide
CID 2707548
N-[(4-bromophenyl)carbamothioyl]benzamide
CID 761276
N-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]-3-methylbutanamide
CID 823823
N-[(4-bromo-3-methylphenyl)carbamothioyl]-3-methylbutanamide
CID 833919
N-[(4-bromophenyl)carbamothioyl]cyclohexanecarboxamide
CID 886172
N-(4-bromo-2,6-dimethylphenyl)-N'-pentanoylthiourea
CID 1718175

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4-methylphenyl)carbamothioyl]cyclohexanecarboxamide?
The IUPAC name of N-[(2-bromo-4-methylphenyl)carbamothioyl]cyclohexanecarboxamide (CID 2362359) is N-[(2-bromo-4-methylphenyl)carbamothioyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[(2-bromo-4-methylphenyl)carbamothioyl]cyclohexanecarboxamide?
The canonical SMILES for N-[(2-bromo-4-methylphenyl)carbamothioyl]cyclohexanecarboxamide is Cc1ccc(NC(=S)NC(=O)C2CCCCC2)c(Br)c1.
What is the InChIKey of N-[(2-bromo-4-methylphenyl)carbamothioyl]cyclohexanecarboxamide?
The InChIKey is JVNMMMAQNMQZHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2OS/c1-10-7-8-13(12(16)9-10)17-15(20)18-14(19)11-5-3-2-4-6-11/h7-9,11H,2-6H2,1H3,(H2,17,18,19,20).
What are the key properties of N-[(2-bromo-4-methylphenyl)carbamothioyl]cyclohexanecarboxamide?
N-[(2-bromo-4-methylphenyl)carbamothioyl]cyclohexanecarboxamide has a molecular weight of 355.30 g/mol, XLogP of 4.15, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-4-methylphenyl)carbamothioyl]cyclohexanecarboxamide is sourced from PubChem (CID 2362359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).