N,N-dibutylbenzenecarbothioamide

C15H23NS — CID 12716080

IUPACN,N-dibutylbenzenecarbothioamide
SMILESCCCCN(CCCC)C(=S)c1ccccc1
InChIInChI=1S/C15H23NS/c1-3-5-12-16(13-6-4-2)15(17)14-10-8-7-9-11-14/h7-11H,3-6,12-13H2,1-2H3
InChIKeyUEMKKEFOIYSJNA-UHFFFAOYSA-N
MW249.42 g/mol
LogP4.26
Rot. Bonds7

About N,N-dibutylbenzenecarbothioamide

N,N-dibutylbenzenecarbothioamide (PubChem CID 12716080) has the molecular formula C15H23NS and a molecular weight of 249.42 g/mol. Its IUPAC name is N,N-dibutylbenzenecarbothioamide.

Molecular Properties

Compound NameN,N-dibutylbenzenecarbothioamide
PubChem CID12716080
Molecular FormulaC15H23NS
Molecular Weight249.42 g/mol
Exact Mass249.16
IUPAC NameN,N-dibutylbenzenecarbothioamide
SMILESCCCCN(CCCC)C(=S)c1ccccc1
InChIInChI=1S/C15H23NS/c1-3-5-12-16(13-6-4-2)15(17)14-10-8-7-9-11-14/h7-11H,3-6,12-13H2,1-2H3
InChIKeyUEMKKEFOIYSJNA-UHFFFAOYSA-N
XLogP4.26
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.42
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

benzoic acid;dibutylcarbamic acid
CID 160812669
1,1-dibutyl-3-phenylthiourea
CID 3101699
N,N-dihexylbenzenecarboselenoamide
CID 11792306
[dibenzyl(dibutylcarbamothioylsulfanyl)stannyl] N,N-dibutylcarbamodithioate
CID 10794904
N,N-dibutyl-4-oxo-4-phenylbutanamide
CID 10684868
N-butyl-N-(2-chloroethyl)benzamide
CID 63390876
N-(benzenecarbonothioyl)-N-[2-[bis(benzenecarbonothioyl)amino]ethyl]benzenecarbothioamide
CID 88799904
N-methyl-N-(tributylstannylmethyl)benzenecarbothioamide
CID 11612193
N-(benzenecarbonothioyl)-N-propylbenzamide
CID 71326670
1,1-dihexyl-3,3-diphenylthiourea
CID 20549673
Bis(dibutyldithiocarbamato-S,S')copper
CID 156614044
cerium(3+);tris(N,N-dibutylcarbamodithioate)
CID 141342374

Frequently Asked Questions

What is the IUPAC name of N,N-dibutylbenzenecarbothioamide?
The IUPAC name of N,N-dibutylbenzenecarbothioamide (CID 12716080) is N,N-dibutylbenzenecarbothioamide.
What is the SMILES notation for N,N-dibutylbenzenecarbothioamide?
The canonical SMILES for N,N-dibutylbenzenecarbothioamide is CCCCN(CCCC)C(=S)c1ccccc1.
What is the InChIKey of N,N-dibutylbenzenecarbothioamide?
The InChIKey is UEMKKEFOIYSJNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NS/c1-3-5-12-16(13-6-4-2)15(17)14-10-8-7-9-11-14/h7-11H,3-6,12-13H2,1-2H3.
What are the key properties of N,N-dibutylbenzenecarbothioamide?
N,N-dibutylbenzenecarbothioamide has a molecular weight of 249.42 g/mol, XLogP of 4.26, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutylbenzenecarbothioamide is sourced from PubChem (CID 12716080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).