N-benzyl-1-carbamothioyl-N-(2-hydroxyethyl)-3-methylcyclobutane-1-carboxamide

C16H22N2O2S — CID 80591899

IUPACN-benzyl-1-carbamothioyl-N-(2-hydroxyethyl)-3-methylcyclobutane-1-carboxamide
SMILESCC1CC(C(=O)N(CCO)Cc2ccccc2)(C(N)=S)C1
InChIInChI=1S/C16H22N2O2S/c1-12-9-16(10-12,14(17)21)15(20)18(7-8-19)11-13-5-3-2-4-6-13/h2-6,12,19H,7-11H2,1H3,(H2,17,21)
InChIKeyWZGWQRURDHFVRV-UHFFFAOYSA-N
MW306.43 g/mol
LogP1.71
Rot. Bonds6

About N-benzyl-1-carbamothioyl-N-(2-hydroxyethyl)-3-methylcyclobutane-1-carboxamide

N-benzyl-1-carbamothioyl-N-(2-hydroxyethyl)-3-methylcyclobutane-1-carboxamide (PubChem CID 80591899) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is N-benzyl-1-carbamothioyl-N-(2-hydroxyethyl)-3-methylcyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-carbamothioyl-N-(2-hydroxyethyl)-3-methylcyclobutane-1-carboxamide
PubChem CID80591899
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC NameN-benzyl-1-carbamothioyl-N-(2-hydroxyethyl)-3-methylcyclobutane-1-carboxamide
SMILESCC1CC(C(=O)N(CCO)Cc2ccccc2)(C(N)=S)C1
InChIInChI=1S/C16H22N2O2S/c1-12-9-16(10-12,14(17)21)15(20)18(7-8-19)11-13-5-3-2-4-6-13/h2-6,12,19H,7-11H2,1H3,(H2,17,21)
InChIKeyWZGWQRURDHFVRV-UHFFFAOYSA-N
XLogP1.71
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 51.71
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-[benzyl(2-hydroxyethyl)carbamoyl]cyclobutane-1-carboxylic acid
CID 62116197
1-carbamothioyl-N,3-dimethyl-N-[(4-methylphenyl)methyl]cyclobutane-1-carboxamide
CID 80592106
1-amino-N-benzyl-N-(2-hydroxyethyl)cyclopropane-1-carboxamide;hydrochloride
CID 171338056
1-carbamothioyl-N-(2-hydroxyethyl)-3-methyl-N-propan-2-ylcyclobutane-1-carboxamide
CID 80590089
1-amino-N-benzyl-N-(2-hydroxyethyl)cyclopentane-1-carboxamide
CID 54870816
1-carbamothioyl-N-[(2-fluorophenyl)methyl]-N,3-dimethylcyclobutane-1-carboxamide
CID 80589205
1-(aminomethyl)-N-benzyl-N-(2-hydroxyethyl)cyclohexane-1-carboxamide
CID 62115129
N-benzyl-N-(2-hydroxyethyl)-3-methylcyclohexane-1-carboxamide
CID 111477096
4-amino-N-benzyl-N-(2-hydroxyethyl)-3-methyloxolane-3-carboxamide
CID 66250442
N-benzyl-2-carbamothioyl-N-(2-hydroxyethyl)butanamide
CID 55040766
N-benzyl-1-cyano-N-ethyl-3-methylcyclobutane-1-carboxamide
CID 80501320
N'-benzyl-N,N,N'-tris(2-hydroxyethyl)oxamide
CID 108509868

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-carbamothioyl-N-(2-hydroxyethyl)-3-methylcyclobutane-1-carboxamide?
The IUPAC name of N-benzyl-1-carbamothioyl-N-(2-hydroxyethyl)-3-methylcyclobutane-1-carboxamide (CID 80591899) is N-benzyl-1-carbamothioyl-N-(2-hydroxyethyl)-3-methylcyclobutane-1-carboxamide.
What is the SMILES notation for N-benzyl-1-carbamothioyl-N-(2-hydroxyethyl)-3-methylcyclobutane-1-carboxamide?
The canonical SMILES for N-benzyl-1-carbamothioyl-N-(2-hydroxyethyl)-3-methylcyclobutane-1-carboxamide is CC1CC(C(=O)N(CCO)Cc2ccccc2)(C(N)=S)C1.
What is the InChIKey of N-benzyl-1-carbamothioyl-N-(2-hydroxyethyl)-3-methylcyclobutane-1-carboxamide?
The InChIKey is WZGWQRURDHFVRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-12-9-16(10-12,14(17)21)15(20)18(7-8-19)11-13-5-3-2-4-6-13/h2-6,12,19H,7-11H2,1H3,(H2,17,21).
What are the key properties of N-benzyl-1-carbamothioyl-N-(2-hydroxyethyl)-3-methylcyclobutane-1-carboxamide?
N-benzyl-1-carbamothioyl-N-(2-hydroxyethyl)-3-methylcyclobutane-1-carboxamide has a molecular weight of 306.43 g/mol, XLogP of 1.71, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-carbamothioyl-N-(2-hydroxyethyl)-3-methylcyclobutane-1-carboxamide is sourced from PubChem (CID 80591899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).