N-[(3,4-dimethoxyphenyl)carbamothioyl]cyclopropanecarboxamide

C13H16N2O3S — CID 54781579

IUPACN-[(3,4-dimethoxyphenyl)carbamothioyl]cyclopropanecarboxamide
SMILESCOc1ccc(NC(=S)NC(=O)C2CC2)cc1OC
InChIInChI=1S/C13H16N2O3S/c1-17-10-6-5-9(7-11(10)18-2)14-13(19)15-12(16)8-3-4-8/h5-8H,3-4H2,1-2H3,(H2,14,15,16,19)
InChIKeyNUZLXRCSDYHWCH-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.93
Rot. Bonds4

About N-[(3,4-dimethoxyphenyl)carbamothioyl]cyclopropanecarboxamide

N-[(3,4-dimethoxyphenyl)carbamothioyl]cyclopropanecarboxamide (PubChem CID 54781579) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)carbamothioyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)carbamothioyl]cyclopropanecarboxamide
PubChem CID54781579
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC NameN-[(3,4-dimethoxyphenyl)carbamothioyl]cyclopropanecarboxamide
SMILESCOc1ccc(NC(=S)NC(=O)C2CC2)cc1OC
InChIInChI=1S/C13H16N2O3S/c1-17-10-6-5-9(7-11(10)18-2)14-13(19)15-12(16)8-3-4-8/h5-8H,3-4H2,1-2H3,(H2,14,15,16,19)
InChIKeyNUZLXRCSDYHWCH-UHFFFAOYSA-N
XLogP1.93
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.93
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

N-(3,4-dimethoxyphenyl)-4-methoxycyclohexane-1-carboxamide
CID 112521544
N-[2-(3,4-dimethoxyanilino)-2-oxoethyl]cyclopropanecarboxamide
CID 110687188
N-[(3-acetylphenyl)carbamothioyl]cyclopropanecarboxamide
CID 916714
4-N-(3,4-dimethoxyphenyl)-1-N-(3-methoxypropyl)cyclohexane-1,4-dicarboxamide
CID 109146700
N-[(3,4-dimethoxyphenyl)carbamothioyl]-3-methylbutanamide
CID 54781521
N-(3-bromo-4-methoxyphenyl)cyclopentanecarboxamide
CID 110776805
N-(3-bromo-4-methoxyphenyl)-4-hydroxycyclohexane-1-carboxamide
CID 115150743
4-tert-butyl-N-[(3,4-dimethoxyphenyl)carbamothioyl]benzamide
CID 54781593
(3R)-N-(3,4-dimethoxyphenyl)-1-methylpiperidine-3-carboxamide
CID 96595344
N-[(2S)-1-(3,4-dimethoxyanilino)-3-methyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide
CID 7043521
N-[(3,4-dimethoxyphenyl)carbamothioyl]-2,2-diphenylacetamide
CID 54781270
3-chloro-N-[(3,4-dimethoxyphenyl)carbamothioyl]-4-methoxybenzamide
CID 1139291

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)carbamothioyl]cyclopropanecarboxamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)carbamothioyl]cyclopropanecarboxamide (CID 54781579) is N-[(3,4-dimethoxyphenyl)carbamothioyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)carbamothioyl]cyclopropanecarboxamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)carbamothioyl]cyclopropanecarboxamide is COc1ccc(NC(=S)NC(=O)C2CC2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)carbamothioyl]cyclopropanecarboxamide?
The InChIKey is NUZLXRCSDYHWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-17-10-6-5-9(7-11(10)18-2)14-13(19)15-12(16)8-3-4-8/h5-8H,3-4H2,1-2H3,(H2,14,15,16,19).
What are the key properties of N-[(3,4-dimethoxyphenyl)carbamothioyl]cyclopropanecarboxamide?
N-[(3,4-dimethoxyphenyl)carbamothioyl]cyclopropanecarboxamide has a molecular weight of 280.35 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)carbamothioyl]cyclopropanecarboxamide is sourced from PubChem (CID 54781579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).