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

C14H20N2O3S — CID 54781521

IUPACN-[(3,4-dimethoxyphenyl)carbamothioyl]-3-methylbutanamide
SMILESCOc1ccc(NC(=S)NC(=O)CC(C)C)cc1OC
InChIInChI=1S/C14H20N2O3S/c1-9(2)7-13(17)16-14(20)15-10-5-6-11(18-3)12(8-10)19-4/h5-6,8-9H,7H2,1-4H3,(H2,15,16,17,20)
InChIKeyNSSMIUGBFYLGOR-UHFFFAOYSA-N
MW296.39 g/mol
LogP2.56
Rot. Bonds5

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

N-[(3,4-dimethoxyphenyl)carbamothioyl]-3-methylbutanamide (PubChem CID 54781521) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)carbamothioyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)carbamothioyl]-3-methylbutanamide
PubChem CID54781521
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC NameN-[(3,4-dimethoxyphenyl)carbamothioyl]-3-methylbutanamide
SMILESCOc1ccc(NC(=S)NC(=O)CC(C)C)cc1OC
InChIInChI=1S/C14H20N2O3S/c1-9(2)7-13(17)16-14(20)15-10-5-6-11(18-3)12(8-10)19-4/h5-6,8-9H,7H2,1-4H3,(H2,15,16,17,20)
InChIKeyNSSMIUGBFYLGOR-UHFFFAOYSA-N
XLogP2.56
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(3,4-dimethoxyphenyl)carbamothioyl]-3-methylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(3,4-dimethoxyanilino)-2-oxoethyl]-3-methylbutanamide
CID 112999279
N,N'-bis(3,4-dimethoxyphenyl)propanediamide
CID 21232287
dimethyl 5-(3-methylbutanoylcarbamothioylamino)benzene-1,3-dicarboxylate
CID 4941797
3-methyl-N-[4-(propanoylcarbamothioylamino)phenyl]butanamide
CID 4635790
N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-3-methylbutanamide
CID 4923027
N-[(3,4-dimethoxyphenyl)carbamothioyl]cyclopropanecarboxamide
CID 54781579
N-[(3,4-dimethoxyphenyl)carbamothioyl]-2,2-diphenylacetamide
CID 54781270
N'-butan-2-yl-N-(3,4-dimethoxyphenyl)propanediamide
CID 108941868
1-(3,4-dimethoxyphenyl)-3-[(2R)-1-(2-methoxyphenoxy)propan-2-yl]thiourea
CID 100751257
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782633
4-tert-butyl-N-[(3,4-dimethoxyphenyl)carbamothioyl]benzamide
CID 54781593
1-(3,4-dimethoxyphenyl)-3-[(2S)-1-(4-methoxyphenoxy)propan-2-yl]thiourea
CID 100579748

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)carbamothioyl]-3-methylbutanamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)carbamothioyl]-3-methylbutanamide (CID 54781521) is N-[(3,4-dimethoxyphenyl)carbamothioyl]-3-methylbutanamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)carbamothioyl]-3-methylbutanamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)carbamothioyl]-3-methylbutanamide is COc1ccc(NC(=S)NC(=O)CC(C)C)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)carbamothioyl]-3-methylbutanamide?
The InChIKey is NSSMIUGBFYLGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-9(2)7-13(17)16-14(20)15-10-5-6-11(18-3)12(8-10)19-4/h5-6,8-9H,7H2,1-4H3,(H2,15,16,17,20).
What are the key properties of N-[(3,4-dimethoxyphenyl)carbamothioyl]-3-methylbutanamide?
N-[(3,4-dimethoxyphenyl)carbamothioyl]-3-methylbutanamide has a molecular weight of 296.39 g/mol, XLogP of 2.56, 5 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]-3-methylbutanamide is sourced from PubChem (CID 54781521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).