3,4-dimethoxy-N-(pentylcarbamothioyl)benzamide

C15H22N2O3S — CID 18822911

IUPAC3,4-dimethoxy-N-(pentylcarbamothioyl)benzamide
SMILESCCCCCNC(=S)NC(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C15H22N2O3S/c1-4-5-6-9-16-15(21)17-14(18)11-7-8-12(19-2)13(10-11)20-3/h7-8,10H,4-6,9H2,1-3H3,(H2,16,17,18,21)
InChIKeyBGZOKFWLJOBPLN-UHFFFAOYSA-N
MW310.42 g/mol
LogP2.50
Rot. Bonds7

About 3,4-dimethoxy-N-(pentylcarbamothioyl)benzamide

3,4-dimethoxy-N-(pentylcarbamothioyl)benzamide (PubChem CID 18822911) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is 3,4-dimethoxy-N-(pentylcarbamothioyl)benzamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-(pentylcarbamothioyl)benzamide
PubChem CID18822911
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name3,4-dimethoxy-N-(pentylcarbamothioyl)benzamide
SMILESCCCCCNC(=S)NC(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C15H22N2O3S/c1-4-5-6-9-16-15(21)17-14(18)11-7-8-12(19-2)13(10-11)20-3/h7-8,10H,4-6,9H2,1-3H3,(H2,16,17,18,21)
InChIKeyBGZOKFWLJOBPLN-UHFFFAOYSA-N
XLogP2.50
TPSA59.59 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 ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,4-dimethoxy-N-octadecylbenzamide
CID 20530777
3-methoxy-N-(pentylcarbamothioyl)benzamide
CID 18822983
3-bromo-4-methoxy-N-(propylcarbamothioyl)benzamide
CID 4925860
3,5-dimethoxy-N-(pentylcarbamothioyl)benzamide
CID 18822912
4-ethoxy-N-(pentylcarbamothioyl)benzamide
CID 18822939
3-bromo-4-methoxy-N-(3-methoxypropylcarbamothioyl)benzamide
CID 17140182
3,4-dimethoxy-N-(prop-2-enylcarbamothioyl)benzamide
CID 18822898
3-bromo-4-methoxy-N-pentylbenzamide
CID 60660286
3-bromo-N-(heptylcarbamothioyl)-4-(2-phenylethoxy)benzamide
CID 17073002
N-hexyl-4-hydroxy-3-methoxybenzamide
CID 177108145
3-bromo-N-(ethylcarbamothioyl)-4-methoxybenzamide
CID 4947770
1-(3,4-dimethoxyphenyl)-3-octylthiourea
CID 19651030

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-(pentylcarbamothioyl)benzamide?
The IUPAC name of 3,4-dimethoxy-N-(pentylcarbamothioyl)benzamide (CID 18822911) is 3,4-dimethoxy-N-(pentylcarbamothioyl)benzamide.
What is the SMILES notation for 3,4-dimethoxy-N-(pentylcarbamothioyl)benzamide?
The canonical SMILES for 3,4-dimethoxy-N-(pentylcarbamothioyl)benzamide is CCCCCNC(=S)NC(=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of 3,4-dimethoxy-N-(pentylcarbamothioyl)benzamide?
The InChIKey is BGZOKFWLJOBPLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-4-5-6-9-16-15(21)17-14(18)11-7-8-12(19-2)13(10-11)20-3/h7-8,10H,4-6,9H2,1-3H3,(H2,16,17,18,21).
What are the key properties of 3,4-dimethoxy-N-(pentylcarbamothioyl)benzamide?
3,4-dimethoxy-N-(pentylcarbamothioyl)benzamide has a molecular weight of 310.42 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-(pentylcarbamothioyl)benzamide is sourced from PubChem (CID 18822911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).