1-carbamothioyl-N-[2-(methoxymethyl)phenyl]cyclobutane-1-carboxamide

C14H18N2O2S — CID 80589984

IUPAC1-carbamothioyl-N-[2-(methoxymethyl)phenyl]cyclobutane-1-carboxamide
SMILESCOCc1ccccc1NC(=O)C1(C(N)=S)CCC1
InChIInChI=1S/C14H18N2O2S/c1-18-9-10-5-2-3-6-11(10)16-13(17)14(12(15)19)7-4-8-14/h2-3,5-6H,4,7-9H2,1H3,(H2,15,19)(H,16,17)
InChIKeyYCOHUHMZEDYJEB-UHFFFAOYSA-N
MW278.38 g/mol
LogP2.23
Rot. Bonds5

About 1-carbamothioyl-N-[2-(methoxymethyl)phenyl]cyclobutane-1-carboxamide

1-carbamothioyl-N-[2-(methoxymethyl)phenyl]cyclobutane-1-carboxamide (PubChem CID 80589984) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is 1-carbamothioyl-N-[2-(methoxymethyl)phenyl]cyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-carbamothioyl-N-[2-(methoxymethyl)phenyl]cyclobutane-1-carboxamide
PubChem CID80589984
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Name1-carbamothioyl-N-[2-(methoxymethyl)phenyl]cyclobutane-1-carboxamide
SMILESCOCc1ccccc1NC(=O)C1(C(N)=S)CCC1
InChIInChI=1S/C14H18N2O2S/c1-18-9-10-5-2-3-6-11(10)16-13(17)14(12(15)19)7-4-8-14/h2-3,5-6H,4,7-9H2,1H3,(H2,15,19)(H,16,17)
InChIKeyYCOHUHMZEDYJEB-UHFFFAOYSA-N
XLogP2.23
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 52.23
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-(2-propylphenyl)cyclopropane-1-carboxamide
CID 80589899
1-carbamothioyl-N-[2-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide
CID 80592381
N-(2-ethylphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide
CID 80591274
1-carbamothioyl-N-(2,3-dichlorophenyl)cyclobutane-1-carboxamide
CID 80591786
1-carbamothioyl-N-[2-(2-methoxyphenyl)ethyl]cyclobutane-1-carboxamide
CID 106261282
1-carbamothioyl-N-(2-fluoro-5-methoxyphenyl)cyclobutane-1-carboxamide
CID 80591492
1-[2-(methoxymethyl)phenyl]-3-methylurea
CID 115582115
4-amino-N-[2-(methoxymethyl)phenyl]-3-methyloxolane-3-carboxamide
CID 66248648
1-carbamothioyl-N-(2-phenylphenyl)cyclopropane-1-carboxamide
CID 80593162
1-carbamothioyl-N-(3,4-dimethoxyphenyl)cyclobutane-1-carboxamide
CID 80591866
(2R)-2-amino-N-[2-(methoxymethyl)phenyl]propanamide;hydrochloride
CID 119288747
1-carbamothioyl-N-(3-methyl-4-pyridinyl)cyclobutane-1-carboxamide
CID 80591376

Frequently Asked Questions

What is the IUPAC name of 1-carbamothioyl-N-[2-(methoxymethyl)phenyl]cyclobutane-1-carboxamide?
The IUPAC name of 1-carbamothioyl-N-[2-(methoxymethyl)phenyl]cyclobutane-1-carboxamide (CID 80589984) is 1-carbamothioyl-N-[2-(methoxymethyl)phenyl]cyclobutane-1-carboxamide.
What is the SMILES notation for 1-carbamothioyl-N-[2-(methoxymethyl)phenyl]cyclobutane-1-carboxamide?
The canonical SMILES for 1-carbamothioyl-N-[2-(methoxymethyl)phenyl]cyclobutane-1-carboxamide is COCc1ccccc1NC(=O)C1(C(N)=S)CCC1.
What is the InChIKey of 1-carbamothioyl-N-[2-(methoxymethyl)phenyl]cyclobutane-1-carboxamide?
The InChIKey is YCOHUHMZEDYJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-18-9-10-5-2-3-6-11(10)16-13(17)14(12(15)19)7-4-8-14/h2-3,5-6H,4,7-9H2,1H3,(H2,15,19)(H,16,17).
What are the key properties of 1-carbamothioyl-N-[2-(methoxymethyl)phenyl]cyclobutane-1-carboxamide?
1-carbamothioyl-N-[2-(methoxymethyl)phenyl]cyclobutane-1-carboxamide has a molecular weight of 278.38 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamothioyl-N-[2-(methoxymethyl)phenyl]cyclobutane-1-carboxamide is sourced from PubChem (CID 80589984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).