N-[(4-bromo-3-methylphenyl)carbamothioyl]cyclopropanecarboxamide

C12H13BrN2OS — CID 2376105

IUPACN-[(4-bromo-3-methylphenyl)carbamothioyl]cyclopropanecarboxamide
SMILESCc1cc(NC(=S)NC(=O)C2CC2)ccc1Br
InChIInChI=1S/C12H13BrN2OS/c1-7-6-9(4-5-10(7)13)14-12(17)15-11(16)8-2-3-8/h4-6,8H,2-3H2,1H3,(H2,14,15,16,17)
InChIKeyZCFITDNMIWOPRX-UHFFFAOYSA-N
MW313.22 g/mol
LogP2.98
Rot. Bonds2

About N-[(4-bromo-3-methylphenyl)carbamothioyl]cyclopropanecarboxamide

N-[(4-bromo-3-methylphenyl)carbamothioyl]cyclopropanecarboxamide (PubChem CID 2376105) has the molecular formula C12H13BrN2OS and a molecular weight of 313.22 g/mol. Its IUPAC name is N-[(4-bromo-3-methylphenyl)carbamothioyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(4-bromo-3-methylphenyl)carbamothioyl]cyclopropanecarboxamide
PubChem CID2376105
Molecular FormulaC12H13BrN2OS
Molecular Weight313.22 g/mol
Exact Mass311.99
IUPAC NameN-[(4-bromo-3-methylphenyl)carbamothioyl]cyclopropanecarboxamide
SMILESCc1cc(NC(=S)NC(=O)C2CC2)ccc1Br
InChIInChI=1S/C12H13BrN2OS/c1-7-6-9(4-5-10(7)13)14-12(17)15-11(16)8-2-3-8/h4-6,8H,2-3H2,1H3,(H2,14,15,16,17)
InChIKeyZCFITDNMIWOPRX-UHFFFAOYSA-N
XLogP2.98
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.22
LogP ≤ 52.98
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-[(4-bromophenyl)carbamothioyl]cyclobutanecarboxamide
CID 1791701
N-[(2-bromo-4-methylphenyl)carbamothioyl]cyclopentanecarboxamide
CID 2375679
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
1-(4-Bromophenyl)-3-(3-methylphenyl)thiourea
CID 977124
N-(4-bromo-2,6-dimethylphenyl)-N'-pentanoylthiourea
CID 1718175
N-[(4-bromo-2-methylphenyl)carbamothioyl]hexanamide
CID 1798157
N-(4-bromo-3-methylphenyl)-N'-phenylthiourea
CID 2234361
6-(4-Bromo-3-methylanilino)pyrimidine-2,4(1H,3H)-dione
CID 44297896
N-[(3,5-dimethylphenyl)carbamothioyl]cyclopropanecarboxamide
CID 833436
N-[(2-bromophenyl)carbamothioyl]cyclopentanecarboxamide
CID 934950

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-methylphenyl)carbamothioyl]cyclopropanecarboxamide?
The IUPAC name of N-[(4-bromo-3-methylphenyl)carbamothioyl]cyclopropanecarboxamide (CID 2376105) is N-[(4-bromo-3-methylphenyl)carbamothioyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[(4-bromo-3-methylphenyl)carbamothioyl]cyclopropanecarboxamide?
The canonical SMILES for N-[(4-bromo-3-methylphenyl)carbamothioyl]cyclopropanecarboxamide is Cc1cc(NC(=S)NC(=O)C2CC2)ccc1Br.
What is the InChIKey of N-[(4-bromo-3-methylphenyl)carbamothioyl]cyclopropanecarboxamide?
The InChIKey is ZCFITDNMIWOPRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2OS/c1-7-6-9(4-5-10(7)13)14-12(17)15-11(16)8-2-3-8/h4-6,8H,2-3H2,1H3,(H2,14,15,16,17).
What are the key properties of N-[(4-bromo-3-methylphenyl)carbamothioyl]cyclopropanecarboxamide?
N-[(4-bromo-3-methylphenyl)carbamothioyl]cyclopropanecarboxamide has a molecular weight of 313.22 g/mol, XLogP of 2.98, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3-methylphenyl)carbamothioyl]cyclopropanecarboxamide is sourced from PubChem (CID 2376105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).