N-(3-carbamothioylpentan-3-yl)-2,4-dimethoxybenzamide

C15H22N2O3S — CID 61120433

IUPACN-(3-carbamothioylpentan-3-yl)-2,4-dimethoxybenzamide
SMILESCCC(CC)(NC(=O)c1ccc(OC)cc1OC)C(N)=S
InChIInChI=1S/C15H22N2O3S/c1-5-15(6-2,14(16)21)17-13(18)11-8-7-10(19-3)9-12(11)20-4/h7-9H,5-6H2,1-4H3,(H2,16,21)(H,17,18)
InChIKeyAYSAXGVUDQNNSB-UHFFFAOYSA-N
MW310.42 g/mol
LogP2.28
Rot. Bonds7

About N-(3-carbamothioylpentan-3-yl)-2,4-dimethoxybenzamide

N-(3-carbamothioylpentan-3-yl)-2,4-dimethoxybenzamide (PubChem CID 61120433) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is N-(3-carbamothioylpentan-3-yl)-2,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-(3-carbamothioylpentan-3-yl)-2,4-dimethoxybenzamide
PubChem CID61120433
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC NameN-(3-carbamothioylpentan-3-yl)-2,4-dimethoxybenzamide
SMILESCCC(CC)(NC(=O)c1ccc(OC)cc1OC)C(N)=S
InChIInChI=1S/C15H22N2O3S/c1-5-15(6-2,14(16)21)17-13(18)11-8-7-10(19-3)9-12(11)20-4/h7-9H,5-6H2,1-4H3,(H2,16,21)(H,17,18)
InChIKeyAYSAXGVUDQNNSB-UHFFFAOYSA-N
XLogP2.28
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(3-carbamothioylpentan-3-yl)-2,4-dimethoxybenzamide 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

2-[(2,4-dimethoxybenzoyl)amino]-2-ethylbutanoic acid
CID 79814147
N-(1-chloro-3-methylpentan-3-yl)-2,4-dimethoxybenzamide
CID 106168512
N-(1-amino-1-sulfanylidenepentan-3-yl)-2,4-dimethoxybenzamide
CID 62652163
2-[(2,4-dimethoxybenzoyl)amino]-2-methylpentanoic acid
CID 43618581
N-(2-hydroxy-2-methylbutyl)-2,4-dimethoxybenzamide
CID 65114811
N-(1-amino-2,3-dimethylbutan-2-yl)-2,4-dimethoxybenzamide;hydrochloride
CID 119606880
N-(3-hydroxy-2-methylbutan-2-yl)-2,4-dimethoxybenzamide
CID 115884461
1-(2,4-dimethoxyphenyl)-2-ethyl-2-hydroxybutan-1-one
CID 103446903
N-(1-aminobutan-2-yl)-2,4-dimethoxybenzamide
CID 63755359
N-(2-aminobutyl)-2,4-dimethoxybenzamide
CID 63731362
4-bromo-N-(3-carbamothioylpentan-3-yl)-2-fluorobenzamide
CID 61121380
N-(2-hydroxyethyl)-2,4-dimethoxybenzamide
CID 43389009

Frequently Asked Questions

What is the IUPAC name of N-(3-carbamothioylpentan-3-yl)-2,4-dimethoxybenzamide?
The IUPAC name of N-(3-carbamothioylpentan-3-yl)-2,4-dimethoxybenzamide (CID 61120433) is N-(3-carbamothioylpentan-3-yl)-2,4-dimethoxybenzamide.
What is the SMILES notation for N-(3-carbamothioylpentan-3-yl)-2,4-dimethoxybenzamide?
The canonical SMILES for N-(3-carbamothioylpentan-3-yl)-2,4-dimethoxybenzamide is CCC(CC)(NC(=O)c1ccc(OC)cc1OC)C(N)=S.
What is the InChIKey of N-(3-carbamothioylpentan-3-yl)-2,4-dimethoxybenzamide?
The InChIKey is AYSAXGVUDQNNSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-5-15(6-2,14(16)21)17-13(18)11-8-7-10(19-3)9-12(11)20-4/h7-9H,5-6H2,1-4H3,(H2,16,21)(H,17,18).
What are the key properties of N-(3-carbamothioylpentan-3-yl)-2,4-dimethoxybenzamide?
N-(3-carbamothioylpentan-3-yl)-2,4-dimethoxybenzamide has a molecular weight of 310.42 g/mol, XLogP of 2.28, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-carbamothioylpentan-3-yl)-2,4-dimethoxybenzamide is sourced from PubChem (CID 61120433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).