1-carbamothioyl-N-(cyclopropylmethyl)-N-ethyl-3-methylcyclobutane-1-carboxamide

C13H22N2OS — CID 80590391

IUPAC1-carbamothioyl-N-(cyclopropylmethyl)-N-ethyl-3-methylcyclobutane-1-carboxamide
SMILESCCN(CC1CC1)C(=O)C1(C(N)=S)CC(C)C1
InChIInChI=1S/C13H22N2OS/c1-3-15(8-10-4-5-10)12(16)13(11(14)17)6-9(2)7-13/h9-10H,3-8H2,1-2H3,(H2,14,17)
InChIKeyQSXWQKUINDIIDY-UHFFFAOYSA-N
MW254.40 g/mol
LogP1.95
Rot. Bonds5

About 1-carbamothioyl-N-(cyclopropylmethyl)-N-ethyl-3-methylcyclobutane-1-carboxamide

1-carbamothioyl-N-(cyclopropylmethyl)-N-ethyl-3-methylcyclobutane-1-carboxamide (PubChem CID 80590391) has the molecular formula C13H22N2OS and a molecular weight of 254.40 g/mol. Its IUPAC name is 1-carbamothioyl-N-(cyclopropylmethyl)-N-ethyl-3-methylcyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-carbamothioyl-N-(cyclopropylmethyl)-N-ethyl-3-methylcyclobutane-1-carboxamide
PubChem CID80590391
Molecular FormulaC13H22N2OS
Molecular Weight254.40 g/mol
Exact Mass254.15
IUPAC Name1-carbamothioyl-N-(cyclopropylmethyl)-N-ethyl-3-methylcyclobutane-1-carboxamide
SMILESCCN(CC1CC1)C(=O)C1(C(N)=S)CC(C)C1
InChIInChI=1S/C13H22N2OS/c1-3-15(8-10-4-5-10)12(16)13(11(14)17)6-9(2)7-13/h9-10H,3-8H2,1-2H3,(H2,14,17)
InChIKeyQSXWQKUINDIIDY-UHFFFAOYSA-N
XLogP1.95
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 51.95
H-Bond Donors ≤ 51
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-(cyclobutylmethyl)-N-ethylcyclopropane-1-carboxamide
CID 107398769
1-carbamothioyl-N-[2-(dimethylamino)-2-oxoethyl]-N-ethyl-3-methylcyclobutane-1-carboxamide
CID 80589711
1-carbamothioyl-N-ethyl-3-methyl-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide
CID 80589060
1-carbamothioyl-N-cyclopentyl-N,3-dimethylcyclobutane-1-carboxamide
CID 80593126
ethyl 2-[(1-carbamothioyl-3-methylcyclobutanecarbonyl)-cyclopropylamino]acetate
CID 80589737
1-carbamothioyl-N-(1-ethylpiperidin-4-yl)-N,3-dimethylcyclobutane-1-carboxamide
CID 80588964
1-carbamothioyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-N,3-dimethylcyclobutane-1-carboxamide
CID 80591070
1-carbamothioyl-N-ethyl-N-(oxolan-2-ylmethyl)cyclopentane-1-carboxamide
CID 55037680
1-carbamothioyl-N-ethyl-N-(oxolan-2-ylmethyl)cyclobutane-1-carboxamide
CID 80590245
1-carbamothioyl-N-(1-methoxypropan-2-yl)-N,3-dimethylcyclobutane-1-carboxamide
CID 80589884
1-carbamothioyl-N,3-dimethyl-N-(1-methylsulfanylbutan-2-yl)cyclobutane-1-carboxamide
CID 112659640
1,1-bis(cyclopropylmethyl)-3,3-diethylurea
CID 115629557

Frequently Asked Questions

What is the IUPAC name of 1-carbamothioyl-N-(cyclopropylmethyl)-N-ethyl-3-methylcyclobutane-1-carboxamide?
The IUPAC name of 1-carbamothioyl-N-(cyclopropylmethyl)-N-ethyl-3-methylcyclobutane-1-carboxamide (CID 80590391) is 1-carbamothioyl-N-(cyclopropylmethyl)-N-ethyl-3-methylcyclobutane-1-carboxamide.
What is the SMILES notation for 1-carbamothioyl-N-(cyclopropylmethyl)-N-ethyl-3-methylcyclobutane-1-carboxamide?
The canonical SMILES for 1-carbamothioyl-N-(cyclopropylmethyl)-N-ethyl-3-methylcyclobutane-1-carboxamide is CCN(CC1CC1)C(=O)C1(C(N)=S)CC(C)C1.
What is the InChIKey of 1-carbamothioyl-N-(cyclopropylmethyl)-N-ethyl-3-methylcyclobutane-1-carboxamide?
The InChIKey is QSXWQKUINDIIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2OS/c1-3-15(8-10-4-5-10)12(16)13(11(14)17)6-9(2)7-13/h9-10H,3-8H2,1-2H3,(H2,14,17).
What are the key properties of 1-carbamothioyl-N-(cyclopropylmethyl)-N-ethyl-3-methylcyclobutane-1-carboxamide?
1-carbamothioyl-N-(cyclopropylmethyl)-N-ethyl-3-methylcyclobutane-1-carboxamide has a molecular weight of 254.40 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamothioyl-N-(cyclopropylmethyl)-N-ethyl-3-methylcyclobutane-1-carboxamide is sourced from PubChem (CID 80590391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).