N-(2-bromo-5-methylphenyl)-1-carbamothioyl-3-methylcyclobutane-1-carboxamide

C14H17BrN2OS — CID 82756973

IUPACN-(2-bromo-5-methylphenyl)-1-carbamothioyl-3-methylcyclobutane-1-carboxamide
SMILESCc1ccc(Br)c(NC(=O)C2(C(N)=S)CC(C)C2)c1
InChIInChI=1S/C14H17BrN2OS/c1-8-3-4-10(15)11(5-8)17-13(18)14(12(16)19)6-9(2)7-14/h3-5,9H,6-7H2,1-2H3,(H2,16,19)(H,17,18)
InChIKeyVRPFUGFLUMQWOZ-UHFFFAOYSA-N
MW341.27 g/mol
LogP3.40
Rot. Bonds3

About N-(2-bromo-5-methylphenyl)-1-carbamothioyl-3-methylcyclobutane-1-carboxamide

N-(2-bromo-5-methylphenyl)-1-carbamothioyl-3-methylcyclobutane-1-carboxamide (PubChem CID 82756973) has the molecular formula C14H17BrN2OS and a molecular weight of 341.27 g/mol. Its IUPAC name is N-(2-bromo-5-methylphenyl)-1-carbamothioyl-3-methylcyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-(2-bromo-5-methylphenyl)-1-carbamothioyl-3-methylcyclobutane-1-carboxamide
PubChem CID82756973
Molecular FormulaC14H17BrN2OS
Molecular Weight341.27 g/mol
Exact Mass340.02
IUPAC NameN-(2-bromo-5-methylphenyl)-1-carbamothioyl-3-methylcyclobutane-1-carboxamide
SMILESCc1ccc(Br)c(NC(=O)C2(C(N)=S)CC(C)C2)c1
InChIInChI=1S/C14H17BrN2OS/c1-8-3-4-10(15)11(5-8)17-13(18)14(12(16)19)6-9(2)7-14/h3-5,9H,6-7H2,1-2H3,(H2,16,19)(H,17,18)
InChIKeyVRPFUGFLUMQWOZ-UHFFFAOYSA-N
XLogP3.40
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.27
LogP ≤ 53.40
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

1-carbamothioyl-N-(2-chloro-5-methylphenyl)-3-methylcyclobutane-1-carboxamide
CID 107625996
N-(2-bromo-5-methylphenyl)-4-carbamothioyloxane-4-carboxamide
CID 82756891
N-(4-bromo-2,5-difluorophenyl)-1-carbamothioyl-3-methylcyclobutane-1-carboxamide
CID 107612177
(2-bromo-5-methylphenyl)urea
CID 82707313
(2-bromo-5-methylphenyl)thiourea
CID 82757187
1-[(Z)-N'-hydroxycarbamimidoyl]-N-(2-methoxy-5-methylphenyl)-3-methylcyclobutane-1-carboxamide
CID 80593283
1-amino-N-(2-bromo-5-methylphenyl)cyclopentane-1-carboxamide
CID 82757304
1-carbamothioyl-3-methyl-N-pyrimidin-5-ylcyclobutane-1-carboxamide
CID 107588762
1-carbamothioyl-3-methyl-N-pyridin-4-ylcyclobutane-1-carboxamide
CID 80592616
1-carbamothioyl-N-(2-methoxy-5-methylphenyl)cyclopropane-1-carboxamide
CID 80591589
1-carbamothioyl-N-(2-chloro-5-methylphenyl)cyclobutane-1-carboxamide
CID 107625997
1-carbamothioyl-3-methyl-N-[1-(4-methylphenyl)ethyl]cyclobutane-1-carboxamide
CID 80588951

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-5-methylphenyl)-1-carbamothioyl-3-methylcyclobutane-1-carboxamide?
The IUPAC name of N-(2-bromo-5-methylphenyl)-1-carbamothioyl-3-methylcyclobutane-1-carboxamide (CID 82756973) is N-(2-bromo-5-methylphenyl)-1-carbamothioyl-3-methylcyclobutane-1-carboxamide.
What is the SMILES notation for N-(2-bromo-5-methylphenyl)-1-carbamothioyl-3-methylcyclobutane-1-carboxamide?
The canonical SMILES for N-(2-bromo-5-methylphenyl)-1-carbamothioyl-3-methylcyclobutane-1-carboxamide is Cc1ccc(Br)c(NC(=O)C2(C(N)=S)CC(C)C2)c1.
What is the InChIKey of N-(2-bromo-5-methylphenyl)-1-carbamothioyl-3-methylcyclobutane-1-carboxamide?
The InChIKey is VRPFUGFLUMQWOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2OS/c1-8-3-4-10(15)11(5-8)17-13(18)14(12(16)19)6-9(2)7-14/h3-5,9H,6-7H2,1-2H3,(H2,16,19)(H,17,18).
What are the key properties of N-(2-bromo-5-methylphenyl)-1-carbamothioyl-3-methylcyclobutane-1-carboxamide?
N-(2-bromo-5-methylphenyl)-1-carbamothioyl-3-methylcyclobutane-1-carboxamide has a molecular weight of 341.27 g/mol, XLogP of 3.40, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-5-methylphenyl)-1-carbamothioyl-3-methylcyclobutane-1-carboxamide is sourced from PubChem (CID 82756973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).