3-carbamothioyl-N-(5-hydroxypentyl)-N-methylbenzamide

C14H20N2O2S — CID 107199741

IUPAC3-carbamothioyl-N-(5-hydroxypentyl)-N-methylbenzamide
SMILESCN(CCCCCO)C(=O)c1cccc(C(N)=S)c1
InChIInChI=1S/C14H20N2O2S/c1-16(8-3-2-4-9-17)14(18)12-7-5-6-11(10-12)13(15)19/h5-7,10,17H,2-4,8-9H2,1H3,(H2,15,19)
InChIKeyNDTSXXFFMFJGLD-UHFFFAOYSA-N
MW280.39 g/mol
LogP1.56
Rot. Bonds7

About 3-carbamothioyl-N-(5-hydroxypentyl)-N-methylbenzamide

3-carbamothioyl-N-(5-hydroxypentyl)-N-methylbenzamide (PubChem CID 107199741) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 3-carbamothioyl-N-(5-hydroxypentyl)-N-methylbenzamide.

Molecular Properties

Compound Name3-carbamothioyl-N-(5-hydroxypentyl)-N-methylbenzamide
PubChem CID107199741
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name3-carbamothioyl-N-(5-hydroxypentyl)-N-methylbenzamide
SMILESCN(CCCCCO)C(=O)c1cccc(C(N)=S)c1
InChIInChI=1S/C14H20N2O2S/c1-16(8-3-2-4-9-17)14(18)12-7-5-6-11(10-12)13(15)19/h5-7,10,17H,2-4,8-9H2,1H3,(H2,15,19)
InChIKeyNDTSXXFFMFJGLD-UHFFFAOYSA-N
XLogP1.56
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

N-butyl-3-carbamothioyl-N-methylbenzamide
CID 24696924
3-carbamothioyl-N-methyl-N-(3-methylbutyl)benzamide
CID 61429310
3-(4-hydroxybut-1-ynyl)-N-(5-hydroxypentyl)-N-methylbenzamide
CID 107203178
3-carbamothioyl-N-cyclobutyl-N-(3-hydroxypropyl)benzamide
CID 102862491
3-[5-hydroxypentyl(methyl)sulfamoyl]benzenecarbothioamide
CID 107199759
2,6-dihydroxy-N-(5-hydroxypentyl)-N-methylbenzamide
CID 107329756
3-[3-[5-hydroxypentyl(methyl)amino]propoxy]benzenecarbothioamide
CID 107199816
3-bromo-4-fluoro-N-(5-hydroxypentyl)-N-methylbenzamide
CID 107300854
6-bromo-N-(5-hydroxypentyl)-N-methylnaphthalene-2-carboxamide
CID 107199939
2-fluoro-N-(5-hydroxypentyl)-N-methylpyridine-4-carboxamide
CID 107199083
N-(5-hydroxypentyl)-N-methyl-1,2,3,4-tetrahydroquinoxaline-6-carboxamide
CID 107199978
5-carbamothioyl-N-(3-hydroxypropyl)-N-methylpyridine-2-carboxamide
CID 114230215

Frequently Asked Questions

What is the IUPAC name of 3-carbamothioyl-N-(5-hydroxypentyl)-N-methylbenzamide?
The IUPAC name of 3-carbamothioyl-N-(5-hydroxypentyl)-N-methylbenzamide (CID 107199741) is 3-carbamothioyl-N-(5-hydroxypentyl)-N-methylbenzamide.
What is the SMILES notation for 3-carbamothioyl-N-(5-hydroxypentyl)-N-methylbenzamide?
The canonical SMILES for 3-carbamothioyl-N-(5-hydroxypentyl)-N-methylbenzamide is CN(CCCCCO)C(=O)c1cccc(C(N)=S)c1.
What is the InChIKey of 3-carbamothioyl-N-(5-hydroxypentyl)-N-methylbenzamide?
The InChIKey is NDTSXXFFMFJGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-16(8-3-2-4-9-17)14(18)12-7-5-6-11(10-12)13(15)19/h5-7,10,17H,2-4,8-9H2,1H3,(H2,15,19).
What are the key properties of 3-carbamothioyl-N-(5-hydroxypentyl)-N-methylbenzamide?
3-carbamothioyl-N-(5-hydroxypentyl)-N-methylbenzamide has a molecular weight of 280.39 g/mol, XLogP of 1.56, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carbamothioyl-N-(5-hydroxypentyl)-N-methylbenzamide is sourced from PubChem (CID 107199741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).