1-carbamothioyl-N-(2,6-dichloro-4-fluorophenyl)-3-methylcyclobutane-1-carboxamide

C13H13Cl2FN2OS — CID 83078579

IUPAC1-carbamothioyl-N-(2,6-dichloro-4-fluorophenyl)-3-methylcyclobutane-1-carboxamide
SMILESCC1CC(C(=O)Nc2c(Cl)cc(F)cc2Cl)(C(N)=S)C1
InChIInChI=1S/C13H13Cl2FN2OS/c1-6-4-13(5-6,11(17)20)12(19)18-10-8(14)2-7(16)3-9(10)15/h2-3,6H,4-5H2,1H3,(H2,17,20)(H,18,19)
InChIKeyYWWXFUUKYGHSGX-UHFFFAOYSA-N
MW335.23 g/mol
LogP3.77
Rot. Bonds3

About 1-carbamothioyl-N-(2,6-dichloro-4-fluorophenyl)-3-methylcyclobutane-1-carboxamide

1-carbamothioyl-N-(2,6-dichloro-4-fluorophenyl)-3-methylcyclobutane-1-carboxamide (PubChem CID 83078579) has the molecular formula C13H13Cl2FN2OS and a molecular weight of 335.23 g/mol. Its IUPAC name is 1-carbamothioyl-N-(2,6-dichloro-4-fluorophenyl)-3-methylcyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-carbamothioyl-N-(2,6-dichloro-4-fluorophenyl)-3-methylcyclobutane-1-carboxamide
PubChem CID83078579
Molecular FormulaC13H13Cl2FN2OS
Molecular Weight335.23 g/mol
Exact Mass334.01
IUPAC Name1-carbamothioyl-N-(2,6-dichloro-4-fluorophenyl)-3-methylcyclobutane-1-carboxamide
SMILESCC1CC(C(=O)Nc2c(Cl)cc(F)cc2Cl)(C(N)=S)C1
InChIInChI=1S/C13H13Cl2FN2OS/c1-6-4-13(5-6,11(17)20)12(19)18-10-8(14)2-7(16)3-9(10)15/h2-3,6H,4-5H2,1H3,(H2,17,20)(H,18,19)
InChIKeyYWWXFUUKYGHSGX-UHFFFAOYSA-N
XLogP3.77
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.23
LogP ≤ 53.77
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-chloro-4,6-difluorophenyl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide
CID 83073829
1-carbamothioyl-N-(2-chloro-5-methylphenyl)-3-methylcyclobutane-1-carboxamide
CID 107625996
N-(2-bromo-6-chloro-4-fluorophenyl)-4-carbamothioyloxane-4-carboxamide
CID 107612202
N-(2-chloro-4-fluorophenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]-3-methylcyclobutane-1-carboxamide
CID 80590831
N-(4-bromo-2,5-difluorophenyl)-1-carbamothioyl-3-methylcyclobutane-1-carboxamide
CID 107612177
1-carbamothioyl-N-(3,5-dimethoxyphenyl)-3-methylcyclobutane-1-carboxamide
CID 80593032
1-carbamothioyl-3-methyl-N-pyridin-4-ylcyclobutane-1-carboxamide
CID 80592616
1-carbamothioyl-3-methyl-N-pyrimidin-5-ylcyclobutane-1-carboxamide
CID 107588762
1-carbamothioyl-3-methyl-N-[4-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide
CID 80593033
1-carbamothioyl-N-[2-(4-chlorophenyl)ethyl]-3-methylcyclobutane-1-carboxamide
CID 80589204
1-carbamothioyl-N-[4-(dimethylamino)phenyl]-3-methylcyclobutane-1-carboxamide
CID 80589868
N-(2-bromo-5-methylphenyl)-1-carbamothioyl-3-methylcyclobutane-1-carboxamide
CID 82756973

Frequently Asked Questions

What is the IUPAC name of 1-carbamothioyl-N-(2,6-dichloro-4-fluorophenyl)-3-methylcyclobutane-1-carboxamide?
The IUPAC name of 1-carbamothioyl-N-(2,6-dichloro-4-fluorophenyl)-3-methylcyclobutane-1-carboxamide (CID 83078579) is 1-carbamothioyl-N-(2,6-dichloro-4-fluorophenyl)-3-methylcyclobutane-1-carboxamide.
What is the SMILES notation for 1-carbamothioyl-N-(2,6-dichloro-4-fluorophenyl)-3-methylcyclobutane-1-carboxamide?
The canonical SMILES for 1-carbamothioyl-N-(2,6-dichloro-4-fluorophenyl)-3-methylcyclobutane-1-carboxamide is CC1CC(C(=O)Nc2c(Cl)cc(F)cc2Cl)(C(N)=S)C1.
What is the InChIKey of 1-carbamothioyl-N-(2,6-dichloro-4-fluorophenyl)-3-methylcyclobutane-1-carboxamide?
The InChIKey is YWWXFUUKYGHSGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2FN2OS/c1-6-4-13(5-6,11(17)20)12(19)18-10-8(14)2-7(16)3-9(10)15/h2-3,6H,4-5H2,1H3,(H2,17,20)(H,18,19).
What are the key properties of 1-carbamothioyl-N-(2,6-dichloro-4-fluorophenyl)-3-methylcyclobutane-1-carboxamide?
1-carbamothioyl-N-(2,6-dichloro-4-fluorophenyl)-3-methylcyclobutane-1-carboxamide has a molecular weight of 335.23 g/mol, XLogP of 3.77, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamothioyl-N-(2,6-dichloro-4-fluorophenyl)-3-methylcyclobutane-1-carboxamide is sourced from PubChem (CID 83078579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).