1-carbamothioyl-N-[2-(3,4-dimethoxyphenyl)ethyl]cyclopropane-1-carboxamide

C15H20N2O3S — CID 80593163

IUPAC1-carbamothioyl-N-[2-(3,4-dimethoxyphenyl)ethyl]cyclopropane-1-carboxamide
SMILESCOc1ccc(CCNC(=O)C2(C(N)=S)CC2)cc1OC
InChIInChI=1S/C15H20N2O3S/c1-19-11-4-3-10(9-12(11)20-2)5-8-17-14(18)15(6-7-15)13(16)21/h3-4,9H,5-8H2,1-2H3,(H2,16,21)(H,17,18)
InChIKeyBRVLFNQVKFGUGX-UHFFFAOYSA-N
MW308.40 g/mol
LogP1.43
Rot. Bonds7

About 1-carbamothioyl-N-[2-(3,4-dimethoxyphenyl)ethyl]cyclopropane-1-carboxamide

1-carbamothioyl-N-[2-(3,4-dimethoxyphenyl)ethyl]cyclopropane-1-carboxamide (PubChem CID 80593163) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 1-carbamothioyl-N-[2-(3,4-dimethoxyphenyl)ethyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-carbamothioyl-N-[2-(3,4-dimethoxyphenyl)ethyl]cyclopropane-1-carboxamide
PubChem CID80593163
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name1-carbamothioyl-N-[2-(3,4-dimethoxyphenyl)ethyl]cyclopropane-1-carboxamide
SMILESCOc1ccc(CCNC(=O)C2(C(N)=S)CC2)cc1OC
InChIInChI=1S/C15H20N2O3S/c1-19-11-4-3-10(9-12(11)20-2)5-8-17-14(18)15(6-7-15)13(16)21/h3-4,9H,5-8H2,1-2H3,(H2,16,21)(H,17,18)
InChIKeyBRVLFNQVKFGUGX-UHFFFAOYSA-N
XLogP1.43
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 62096402
1-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]cyclopropane-1-carboxamide
CID 65466544
3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-sulfanylidenepropanamide
CID 28942362
1-(aminomethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]cyclobutane-1-carboxamide
CID 80587959
1-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-N'-[(2-methylphenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108974929
4-(aminomethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]oxane-4-carboxamide;hydrochloride
CID 120917677
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 38157430
1-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]cyclopentane-1-carboxamide
CID 51246302
1-carbamothioyl-N-[2-(3-methylphenyl)ethyl]cyclopentane-1-carboxamide
CID 62313942
N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide;trihydrate
CID 70552532
N-[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl iodide
CID 163923195
1-N'-(3,4-dimethoxyphenyl)-1-N-(2-phenylethyl)cyclopropane-1,1-dicarboxamide
CID 108977169

Frequently Asked Questions

What is the IUPAC name of 1-carbamothioyl-N-[2-(3,4-dimethoxyphenyl)ethyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-carbamothioyl-N-[2-(3,4-dimethoxyphenyl)ethyl]cyclopropane-1-carboxamide (CID 80593163) is 1-carbamothioyl-N-[2-(3,4-dimethoxyphenyl)ethyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-carbamothioyl-N-[2-(3,4-dimethoxyphenyl)ethyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-carbamothioyl-N-[2-(3,4-dimethoxyphenyl)ethyl]cyclopropane-1-carboxamide is COc1ccc(CCNC(=O)C2(C(N)=S)CC2)cc1OC.
What is the InChIKey of 1-carbamothioyl-N-[2-(3,4-dimethoxyphenyl)ethyl]cyclopropane-1-carboxamide?
The InChIKey is BRVLFNQVKFGUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-19-11-4-3-10(9-12(11)20-2)5-8-17-14(18)15(6-7-15)13(16)21/h3-4,9H,5-8H2,1-2H3,(H2,16,21)(H,17,18).
What are the key properties of 1-carbamothioyl-N-[2-(3,4-dimethoxyphenyl)ethyl]cyclopropane-1-carboxamide?
1-carbamothioyl-N-[2-(3,4-dimethoxyphenyl)ethyl]cyclopropane-1-carboxamide has a molecular weight of 308.40 g/mol, XLogP of 1.43, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamothioyl-N-[2-(3,4-dimethoxyphenyl)ethyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 80593163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).