1-carbamothioyl-N,3-dimethyl-N-[(2-methylphenyl)methyl]cyclobutane-1-carboxamide

C16H22N2OS — CID 80588928

IUPAC1-carbamothioyl-N,3-dimethyl-N-[(2-methylphenyl)methyl]cyclobutane-1-carboxamide
SMILESCc1ccccc1CN(C)C(=O)C1(C(N)=S)CC(C)C1
InChIInChI=1S/C16H22N2OS/c1-11-8-16(9-11,14(17)20)15(19)18(3)10-13-7-5-4-6-12(13)2/h4-7,11H,8-10H2,1-3H3,(H2,17,20)
InChIKeyDUIXTMOMIMHOSO-UHFFFAOYSA-N
MW290.43 g/mol
LogP2.66
Rot. Bonds4

About 1-carbamothioyl-N,3-dimethyl-N-[(2-methylphenyl)methyl]cyclobutane-1-carboxamide

1-carbamothioyl-N,3-dimethyl-N-[(2-methylphenyl)methyl]cyclobutane-1-carboxamide (PubChem CID 80588928) has the molecular formula C16H22N2OS and a molecular weight of 290.43 g/mol. Its IUPAC name is 1-carbamothioyl-N,3-dimethyl-N-[(2-methylphenyl)methyl]cyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-carbamothioyl-N,3-dimethyl-N-[(2-methylphenyl)methyl]cyclobutane-1-carboxamide
PubChem CID80588928
Molecular FormulaC16H22N2OS
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC Name1-carbamothioyl-N,3-dimethyl-N-[(2-methylphenyl)methyl]cyclobutane-1-carboxamide
SMILESCc1ccccc1CN(C)C(=O)C1(C(N)=S)CC(C)C1
InChIInChI=1S/C16H22N2OS/c1-11-8-16(9-11,14(17)20)15(19)18(3)10-13-7-5-4-6-12(13)2/h4-7,11H,8-10H2,1-3H3,(H2,17,20)
InChIKeyDUIXTMOMIMHOSO-UHFFFAOYSA-N
XLogP2.66
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 52.66
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-[(2-fluorophenyl)methyl]-N,3-dimethylcyclobutane-1-carboxamide
CID 80589205
1-[(Z)-N'-hydroxycarbamimidoyl]-N,3-dimethyl-N-[(2-methylphenyl)methyl]cyclobutane-1-carboxamide
CID 80592201
1-carbamothioyl-N,3-dimethyl-N-[(4-methylphenyl)methyl]cyclobutane-1-carboxamide
CID 80592106
1-carbamothioyl-N-[(2-chlorophenyl)methyl]-N-methylcyclobutane-1-carboxamide
CID 80590057
1-carbamothioyl-N-[(2-fluorophenyl)methyl]-N-methylcyclobutane-1-carboxamide
CID 80589290
N-methyl-N-[(2-methylphenyl)methyl]-1-phenylcyclopropane-1-carboxamide
CID 134028500
N,4-dimethyl-N-[(2-methylphenyl)methyl]piperidine-1-carboxamide
CID 116654477
1-carbamothioyl-N-[(2-methoxyphenyl)methyl]-3-methylcyclobutane-1-carboxamide
CID 80592963
4-methoxy-N-methyl-N-[(2-methylphenyl)methyl]piperidine-4-carboxamide
CID 119681705
1-[(Z)-N'-hydroxycarbamimidoyl]-N,3-dimethyl-N-[(3-methylphenyl)methyl]cyclobutane-1-carboxamide
CID 80592200
1-carbamothioyl-N-[2-(2-hydroxyethoxy)ethyl]-N,3-dimethylcyclobutane-1-carboxamide
CID 114242516
N-(2-amino-2-sulfanylideneethyl)-N'-methyl-N'-[(2-methylphenyl)methyl]oxamide
CID 61411474

Frequently Asked Questions

What is the IUPAC name of 1-carbamothioyl-N,3-dimethyl-N-[(2-methylphenyl)methyl]cyclobutane-1-carboxamide?
The IUPAC name of 1-carbamothioyl-N,3-dimethyl-N-[(2-methylphenyl)methyl]cyclobutane-1-carboxamide (CID 80588928) is 1-carbamothioyl-N,3-dimethyl-N-[(2-methylphenyl)methyl]cyclobutane-1-carboxamide.
What is the SMILES notation for 1-carbamothioyl-N,3-dimethyl-N-[(2-methylphenyl)methyl]cyclobutane-1-carboxamide?
The canonical SMILES for 1-carbamothioyl-N,3-dimethyl-N-[(2-methylphenyl)methyl]cyclobutane-1-carboxamide is Cc1ccccc1CN(C)C(=O)C1(C(N)=S)CC(C)C1.
What is the InChIKey of 1-carbamothioyl-N,3-dimethyl-N-[(2-methylphenyl)methyl]cyclobutane-1-carboxamide?
The InChIKey is DUIXTMOMIMHOSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2OS/c1-11-8-16(9-11,14(17)20)15(19)18(3)10-13-7-5-4-6-12(13)2/h4-7,11H,8-10H2,1-3H3,(H2,17,20).
What are the key properties of 1-carbamothioyl-N,3-dimethyl-N-[(2-methylphenyl)methyl]cyclobutane-1-carboxamide?
1-carbamothioyl-N,3-dimethyl-N-[(2-methylphenyl)methyl]cyclobutane-1-carboxamide has a molecular weight of 290.43 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamothioyl-N,3-dimethyl-N-[(2-methylphenyl)methyl]cyclobutane-1-carboxamide is sourced from PubChem (CID 80588928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).