N-butyl-3-carbamothioyl-N-methylbenzamide

C13H18N2OS — CID 24696924

IUPACN-butyl-3-carbamothioyl-N-methylbenzamide
SMILESCCCCN(C)C(=O)c1cccc(C(N)=S)c1
InChIInChI=1S/C13H18N2OS/c1-3-4-8-15(2)13(16)11-7-5-6-10(9-11)12(14)17/h5-7,9H,3-4,8H2,1-2H3,(H2,14,17)
InChIKeyIURDXJFQDWXURB-UHFFFAOYSA-N
MW250.37 g/mol
LogP2.19
Rot. Bonds5

About N-butyl-3-carbamothioyl-N-methylbenzamide

N-butyl-3-carbamothioyl-N-methylbenzamide (PubChem CID 24696924) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is N-butyl-3-carbamothioyl-N-methylbenzamide.

Molecular Properties

Compound NameN-butyl-3-carbamothioyl-N-methylbenzamide
PubChem CID24696924
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC NameN-butyl-3-carbamothioyl-N-methylbenzamide
SMILESCCCCN(C)C(=O)c1cccc(C(N)=S)c1
InChIInChI=1S/C13H18N2OS/c1-3-4-8-15(2)13(16)11-7-5-6-10(9-11)12(14)17/h5-7,9H,3-4,8H2,1-2H3,(H2,14,17)
InChIKeyIURDXJFQDWXURB-UHFFFAOYSA-N
XLogP2.19
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-carbamothioyl-N-(5-hydroxypentyl)-N-methylbenzamide
CID 107199741
1-N-butyl-3-N,3-N-diethyl-1-N-methylbenzene-1,3-dicarboxamide
CID 109055821
3-carbamothioyl-N-methyl-N-(3-methylbutyl)benzamide
CID 61429310
1-N-butyl-3-N-ethyl-1-N-methyl-3-N-phenylbenzene-1,3-dicarboxamide
CID 109056371
3-N-butyl-3-N-methyl-1-N-prop-2-enylbenzene-1,3-dicarboxamide
CID 109050938
3-N-butyl-1-N-(2,6-difluorophenyl)-3-N-methylbenzene-1,3-dicarboxamide
CID 109056441
3-carbamothioyl-N-octylbenzamide
CID 115568179
3-amino-N-methyl-N-propylbenzamide
CID 43270761
3-N,3-N-didodecylbenzene-1,3-dicarboxamide
CID 70541618
3-N-butyl-1-N-(3,4-dimethylphenyl)-3-N-methylbenzene-1,3-dicarboxamide
CID 109056365
3-N-butyl-1-N-[(3,4-dimethoxyphenyl)methyl]-3-N-methylbenzene-1,3-dicarboxamide
CID 109055697
4-amino-N,3-dimethyl-N-pentylbenzamide
CID 43294398

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-carbamothioyl-N-methylbenzamide?
The IUPAC name of N-butyl-3-carbamothioyl-N-methylbenzamide (CID 24696924) is N-butyl-3-carbamothioyl-N-methylbenzamide.
What is the SMILES notation for N-butyl-3-carbamothioyl-N-methylbenzamide?
The canonical SMILES for N-butyl-3-carbamothioyl-N-methylbenzamide is CCCCN(C)C(=O)c1cccc(C(N)=S)c1.
What is the InChIKey of N-butyl-3-carbamothioyl-N-methylbenzamide?
The InChIKey is IURDXJFQDWXURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-3-4-8-15(2)13(16)11-7-5-6-10(9-11)12(14)17/h5-7,9H,3-4,8H2,1-2H3,(H2,14,17).
What are the key properties of N-butyl-3-carbamothioyl-N-methylbenzamide?
N-butyl-3-carbamothioyl-N-methylbenzamide has a molecular weight of 250.37 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-carbamothioyl-N-methylbenzamide is sourced from PubChem (CID 24696924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).