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

C14H17BrN2OS — CID 2375679

IUPACN-[(2-bromo-4-methylphenyl)carbamothioyl]cyclopentanecarboxamide
SMILESCc1ccc(NC(=S)NC(=O)C2CCCC2)c(Br)c1
InChIInChI=1S/C14H17BrN2OS/c1-9-6-7-12(11(15)8-9)16-14(19)17-13(18)10-4-2-3-5-10/h6-8,10H,2-5H2,1H3,(H2,16,17,18,19)
InChIKeyMTKFDODZWQPBPV-UHFFFAOYSA-N
MW341.27 g/mol
LogP3.76
Rot. Bonds2

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

N-[(2-bromo-4-methylphenyl)carbamothioyl]cyclopentanecarboxamide (PubChem CID 2375679) has the molecular formula C14H17BrN2OS and a molecular weight of 341.27 g/mol. Its IUPAC name is N-[(2-bromo-4-methylphenyl)carbamothioyl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[(2-bromo-4-methylphenyl)carbamothioyl]cyclopentanecarboxamide
PubChem CID2375679
Molecular FormulaC14H17BrN2OS
Molecular Weight341.27 g/mol
Exact Mass340.02
IUPAC NameN-[(2-bromo-4-methylphenyl)carbamothioyl]cyclopentanecarboxamide
SMILESCc1ccc(NC(=S)NC(=O)C2CCCC2)c(Br)c1
InChIInChI=1S/C14H17BrN2OS/c1-9-6-7-12(11(15)8-9)16-14(19)17-13(18)10-4-2-3-5-10/h6-8,10H,2-5H2,1H3,(H2,16,17,18,19)
InChIKeyMTKFDODZWQPBPV-UHFFFAOYSA-N
XLogP3.76
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.27
LogP ≤ 53.76
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-bromo-4-methylphenyl)carbamothioyl]cyclohexanecarboxamide
CID 2362359
N-[(2-bromo-4-propan-2-ylphenyl)carbamothioyl]adamantane-1-carboxamide
CID 168294100
N-(2-bromo-4-methylphenyl)-2-cyclopentylacetamide
CID 2707548
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-ethylphenyl)carbamothioyl]-3-methylbutanamide
CID 1224411
N-(4-bromo-2,6-dimethylphenyl)-N'-pentanoylthiourea
CID 1718175
N-[(4-bromo-2-methylphenyl)carbamothioyl]hexanamide
CID 1798157
N-[(2-bromophenyl)carbamothioyl]-3-phenylpropanamide
CID 2210189
N-[(4-bromo-3-methylphenyl)carbamothioyl]cyclopropanecarboxamide
CID 2376105
N-[(3,4-dimethylphenyl)carbamothioyl]cyclopentanecarboxamide
CID 934843

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4-methylphenyl)carbamothioyl]cyclopentanecarboxamide?
The IUPAC name of N-[(2-bromo-4-methylphenyl)carbamothioyl]cyclopentanecarboxamide (CID 2375679) is N-[(2-bromo-4-methylphenyl)carbamothioyl]cyclopentanecarboxamide.
What is the SMILES notation for N-[(2-bromo-4-methylphenyl)carbamothioyl]cyclopentanecarboxamide?
The canonical SMILES for N-[(2-bromo-4-methylphenyl)carbamothioyl]cyclopentanecarboxamide is Cc1ccc(NC(=S)NC(=O)C2CCCC2)c(Br)c1.
What is the InChIKey of N-[(2-bromo-4-methylphenyl)carbamothioyl]cyclopentanecarboxamide?
The InChIKey is MTKFDODZWQPBPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2OS/c1-9-6-7-12(11(15)8-9)16-14(19)17-13(18)10-4-2-3-5-10/h6-8,10H,2-5H2,1H3,(H2,16,17,18,19).
What are the key properties of N-[(2-bromo-4-methylphenyl)carbamothioyl]cyclopentanecarboxamide?
N-[(2-bromo-4-methylphenyl)carbamothioyl]cyclopentanecarboxamide has a molecular weight of 341.27 g/mol, XLogP of 3.76, 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]cyclopentanecarboxamide is sourced from PubChem (CID 2375679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).