N-[2-(3,4-dimethoxyphenyl)ethylcarbamothioyl]pentanamide

C16H24N2O3S — CID 19187738

IUPACN-[2-(3,4-dimethoxyphenyl)ethylcarbamothioyl]pentanamide
SMILESCCCCC(=O)NC(=S)NCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C16H24N2O3S/c1-4-5-6-15(19)18-16(22)17-10-9-12-7-8-13(20-2)14(11-12)21-3/h7-8,11H,4-6,9-10H2,1-3H3,(H2,17,18,19,22)
InChIKeyJNKMSALKTPNVAP-UHFFFAOYSA-N
MW324.45 g/mol
LogP2.43
Rot. Bonds8

About N-[2-(3,4-dimethoxyphenyl)ethylcarbamothioyl]pentanamide

N-[2-(3,4-dimethoxyphenyl)ethylcarbamothioyl]pentanamide (PubChem CID 19187738) has the molecular formula C16H24N2O3S and a molecular weight of 324.45 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethylcarbamothioyl]pentanamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethylcarbamothioyl]pentanamide
PubChem CID19187738
Molecular FormulaC16H24N2O3S
Molecular Weight324.45 g/mol
Exact Mass324.15
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethylcarbamothioyl]pentanamide
SMILESCCCCC(=O)NC(=S)NCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C16H24N2O3S/c1-4-5-6-15(19)18-16(22)17-10-9-12-7-8-13(20-2)14(11-12)21-3/h7-8,11H,4-6,9-10H2,1-3H3,(H2,17,18,19,22)
InChIKeyJNKMSALKTPNVAP-UHFFFAOYSA-N
XLogP2.43
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 52.43
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

N-[2-(3,4-dimethoxyphenyl)ethyl]hexanamide
CID 5073739
3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-sulfanylidenepropanamide
CID 28942362
N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]tetradecanamide
CID 54791036
3-(3,4-dimethoxyphenyl)-N-hexylpropanamide
CID 19220639
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-ethylhexyl)thiourea
CID 19651784
1-(3,4-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
CID 4993331
2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoacetic acid
CID 10467430
N-(2-phenylethylcarbamothioyl)heptanamide
CID 54789032
N'-[2-(3,4-dichlorophenyl)ethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]hexanediamide
CID 19860206
N-[2-[3-(3,4-dimethoxyphenyl)propanoylamino]ethyl]butanamide
CID 108574268
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-ethoxy-3-methoxyphenyl)propanamide
CID 19221763
1-butyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-1-propylurea
CID 108891350

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethylcarbamothioyl]pentanamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethylcarbamothioyl]pentanamide (CID 19187738) is N-[2-(3,4-dimethoxyphenyl)ethylcarbamothioyl]pentanamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethylcarbamothioyl]pentanamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethylcarbamothioyl]pentanamide is CCCCC(=O)NC(=S)NCCc1ccc(OC)c(OC)c1.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethylcarbamothioyl]pentanamide?
The InChIKey is JNKMSALKTPNVAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3S/c1-4-5-6-15(19)18-16(22)17-10-9-12-7-8-13(20-2)14(11-12)21-3/h7-8,11H,4-6,9-10H2,1-3H3,(H2,17,18,19,22).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethylcarbamothioyl]pentanamide?
N-[2-(3,4-dimethoxyphenyl)ethylcarbamothioyl]pentanamide has a molecular weight of 324.45 g/mol, XLogP of 2.43, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethylcarbamothioyl]pentanamide is sourced from PubChem (CID 19187738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).