1-carbamothioyl-N-[3-(dimethylamino)phenyl]-3-methylcyclobutane-1-carboxamide

C15H21N3OS — CID 115377619

IUPAC1-carbamothioyl-N-[3-(dimethylamino)phenyl]-3-methylcyclobutane-1-carboxamide
SMILESCC1CC(C(=O)Nc2cccc(N(C)C)c2)(C(N)=S)C1
InChIInChI=1S/C15H21N3OS/c1-10-8-15(9-10,13(16)20)14(19)17-11-5-4-6-12(7-11)18(2)3/h4-7,10H,8-9H2,1-3H3,(H2,16,20)(H,17,19)
InChIKeyLJUNSTHMJRSWOC-UHFFFAOYSA-N
MW291.42 g/mol
LogP2.39
Rot. Bonds4

About 1-carbamothioyl-N-[3-(dimethylamino)phenyl]-3-methylcyclobutane-1-carboxamide

1-carbamothioyl-N-[3-(dimethylamino)phenyl]-3-methylcyclobutane-1-carboxamide (PubChem CID 115377619) has the molecular formula C15H21N3OS and a molecular weight of 291.42 g/mol. Its IUPAC name is 1-carbamothioyl-N-[3-(dimethylamino)phenyl]-3-methylcyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-carbamothioyl-N-[3-(dimethylamino)phenyl]-3-methylcyclobutane-1-carboxamide
PubChem CID115377619
Molecular FormulaC15H21N3OS
Molecular Weight291.42 g/mol
Exact Mass291.14
IUPAC Name1-carbamothioyl-N-[3-(dimethylamino)phenyl]-3-methylcyclobutane-1-carboxamide
SMILESCC1CC(C(=O)Nc2cccc(N(C)C)c2)(C(N)=S)C1
InChIInChI=1S/C15H21N3OS/c1-10-8-15(9-10,13(16)20)14(19)17-11-5-4-6-12(7-11)18(2)3/h4-7,10H,8-9H2,1-3H3,(H2,16,20)(H,17,19)
InChIKeyLJUNSTHMJRSWOC-UHFFFAOYSA-N
XLogP2.39
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-carbamothioyl-N-[4-(dimethylamino)phenyl]-3-methylcyclobutane-1-carboxamide
CID 80589868
1-carbamothioyl-3-methyl-N-pyridin-4-ylcyclobutane-1-carboxamide
CID 80592616
1-[[3-(dimethylamino)phenyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 115378956
1-carbamothioyl-N-(3,5-dimethoxyphenyl)-3-methylcyclobutane-1-carboxamide
CID 80593032
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
[3-(dimethylamino)phenyl]carbamic acid
CID 91129511
N-(2-bromo-5-methylphenyl)-1-carbamothioyl-3-methylcyclobutane-1-carboxamide
CID 82756973
1-carbamothioyl-N-(2-chloro-5-methylphenyl)-3-methylcyclobutane-1-carboxamide
CID 107625996
1-carbamothioyl-N-(2,6-dichloro-4-fluorophenyl)-3-methylcyclobutane-1-carboxamide
CID 83078579
1-(1-adamantylmethyl)-3-[3-(dimethylamino)phenyl]urea
CID 108870422
1-carbamothioyl-N-ethyl-N-(3-fluorophenyl)-3-methylcyclobutane-1-carboxamide
CID 80589160

Frequently Asked Questions

What is the IUPAC name of 1-carbamothioyl-N-[3-(dimethylamino)phenyl]-3-methylcyclobutane-1-carboxamide?
The IUPAC name of 1-carbamothioyl-N-[3-(dimethylamino)phenyl]-3-methylcyclobutane-1-carboxamide (CID 115377619) is 1-carbamothioyl-N-[3-(dimethylamino)phenyl]-3-methylcyclobutane-1-carboxamide.
What is the SMILES notation for 1-carbamothioyl-N-[3-(dimethylamino)phenyl]-3-methylcyclobutane-1-carboxamide?
The canonical SMILES for 1-carbamothioyl-N-[3-(dimethylamino)phenyl]-3-methylcyclobutane-1-carboxamide is CC1CC(C(=O)Nc2cccc(N(C)C)c2)(C(N)=S)C1.
What is the InChIKey of 1-carbamothioyl-N-[3-(dimethylamino)phenyl]-3-methylcyclobutane-1-carboxamide?
The InChIKey is LJUNSTHMJRSWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3OS/c1-10-8-15(9-10,13(16)20)14(19)17-11-5-4-6-12(7-11)18(2)3/h4-7,10H,8-9H2,1-3H3,(H2,16,20)(H,17,19).
What are the key properties of 1-carbamothioyl-N-[3-(dimethylamino)phenyl]-3-methylcyclobutane-1-carboxamide?
1-carbamothioyl-N-[3-(dimethylamino)phenyl]-3-methylcyclobutane-1-carboxamide has a molecular weight of 291.42 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamothioyl-N-[3-(dimethylamino)phenyl]-3-methylcyclobutane-1-carboxamide is sourced from PubChem (CID 115377619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).