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

C14H18N2O3S — CID 80590384

IUPAC1-carbamothioyl-N-[(2,4-dimethoxyphenyl)methyl]cyclopropane-1-carboxamide
SMILESCOc1ccc(CNC(=O)C2(C(N)=S)CC2)c(OC)c1
InChIInChI=1S/C14H18N2O3S/c1-18-10-4-3-9(11(7-10)19-2)8-16-13(17)14(5-6-14)12(15)20/h3-4,7H,5-6,8H2,1-2H3,(H2,15,20)(H,16,17)
InChIKeyBBBMEAYMHLTQCL-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.39
Rot. Bonds6

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

1-carbamothioyl-N-[(2,4-dimethoxyphenyl)methyl]cyclopropane-1-carboxamide (PubChem CID 80590384) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is 1-carbamothioyl-N-[(2,4-dimethoxyphenyl)methyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-carbamothioyl-N-[(2,4-dimethoxyphenyl)methyl]cyclopropane-1-carboxamide
PubChem CID80590384
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name1-carbamothioyl-N-[(2,4-dimethoxyphenyl)methyl]cyclopropane-1-carboxamide
SMILESCOc1ccc(CNC(=O)C2(C(N)=S)CC2)c(OC)c1
InChIInChI=1S/C14H18N2O3S/c1-18-10-4-3-9(11(7-10)19-2)8-16-13(17)14(5-6-14)12(15)20/h3-4,7H,5-6,8H2,1-2H3,(H2,15,20)(H,16,17)
InChIKeyBBBMEAYMHLTQCL-UHFFFAOYSA-N
XLogP1.39
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.39
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

(2,4-dimethoxyphenyl)methylurea
CID 53362457
N-[(2,4-dimethoxyphenyl)methyl]-3-methylpyrrolidine-3-carboxamide
CID 63363044
3-[(2,4-dimethoxyphenyl)methylcarbamoyl]bicyclo[1.1.1]pentane-1-carboxylic acid
CID 129244426
N-[(2,4-dimethoxyphenyl)methyl]-3-methylpyrrolidine-3-carboxamide;hydrochloride
CID 119705250
1-N'-(2,4-dimethoxyphenyl)-1-N-[(2-methoxyphenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108976242
1-[(2,4-dimethoxyphenyl)methyl]-3-ethylurea
CID 47277960
1-carbamothioyl-N-[2-(3,4-dimethoxyphenyl)ethyl]cyclopropane-1-carboxamide
CID 80593163
1-carbamothioyl-N-[(2-methoxyphenyl)methyl]-3-methylcyclobutane-1-carboxamide
CID 80592963
N-[(2,4-dimethoxyphenyl)methyl]cyclopropanecarboxamide
CID 47161024
1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]urea
CID 60543673
4-amino-N-[(2,5-dimethoxyphenyl)methyl]oxane-4-carboxamide
CID 115294665
(2E)-3-amino-N-[(2,4-dimethoxyphenyl)methyl]-2-hydrazinylidenebut-3-enamide
CID 143035483

Frequently Asked Questions

What is the IUPAC name of 1-carbamothioyl-N-[(2,4-dimethoxyphenyl)methyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-carbamothioyl-N-[(2,4-dimethoxyphenyl)methyl]cyclopropane-1-carboxamide (CID 80590384) is 1-carbamothioyl-N-[(2,4-dimethoxyphenyl)methyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-carbamothioyl-N-[(2,4-dimethoxyphenyl)methyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-carbamothioyl-N-[(2,4-dimethoxyphenyl)methyl]cyclopropane-1-carboxamide is COc1ccc(CNC(=O)C2(C(N)=S)CC2)c(OC)c1.
What is the InChIKey of 1-carbamothioyl-N-[(2,4-dimethoxyphenyl)methyl]cyclopropane-1-carboxamide?
The InChIKey is BBBMEAYMHLTQCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-18-10-4-3-9(11(7-10)19-2)8-16-13(17)14(5-6-14)12(15)20/h3-4,7H,5-6,8H2,1-2H3,(H2,15,20)(H,16,17).
What are the key properties of 1-carbamothioyl-N-[(2,4-dimethoxyphenyl)methyl]cyclopropane-1-carboxamide?
1-carbamothioyl-N-[(2,4-dimethoxyphenyl)methyl]cyclopropane-1-carboxamide has a molecular weight of 294.38 g/mol, XLogP of 1.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamothioyl-N-[(2,4-dimethoxyphenyl)methyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 80590384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).