2-chloro-4-(dibutylamino)benzenecarbothioamide

C15H23ClN2S — CID 63518017

IUPAC2-chloro-4-(dibutylamino)benzenecarbothioamide
SMILESCCCCN(CCCC)c1ccc(C(N)=S)c(Cl)c1
InChIInChI=1S/C15H23ClN2S/c1-3-5-9-18(10-6-4-2)12-7-8-13(15(17)19)14(16)11-12/h7-8,11H,3-6,9-10H2,1-2H3,(H2,17,19)
InChIKeyRVBTUZYYUBPKKI-UHFFFAOYSA-N
MW298.88 g/mol
LogP4.38
Rot. Bonds8

About 2-chloro-4-(dibutylamino)benzenecarbothioamide

2-chloro-4-(dibutylamino)benzenecarbothioamide (PubChem CID 63518017) has the molecular formula C15H23ClN2S and a molecular weight of 298.88 g/mol. Its IUPAC name is 2-chloro-4-(dibutylamino)benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-4-(dibutylamino)benzenecarbothioamide
PubChem CID63518017
Molecular FormulaC15H23ClN2S
Molecular Weight298.88 g/mol
Exact Mass298.13
IUPAC Name2-chloro-4-(dibutylamino)benzenecarbothioamide
SMILESCCCCN(CCCC)c1ccc(C(N)=S)c(Cl)c1
InChIInChI=1S/C15H23ClN2S/c1-3-5-9-18(10-6-4-2)12-7-8-13(15(17)19)14(16)11-12/h7-8,11H,3-6,9-10H2,1-2H3,(H2,17,19)
InChIKeyRVBTUZYYUBPKKI-UHFFFAOYSA-N
XLogP4.38
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.88
LogP ≤ 54.38
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

2-(N-butyl-4-carbamothioyl-3-chloroanilino)acetamide
CID 62947297
2-chloro-4-[3-(diethylamino)propyl-ethylamino]benzenecarbothioamide
CID 102993428
2-chloro-4-(dibutylamino)-N'-hydroxybenzenecarboximidamide
CID 76997817
4-[butyl(ethyl)amino]-2-fluorobenzenecarbothioamide
CID 113295780
2-bromo-4-[butyl(2-hydroxyethyl)amino]benzenecarbothioamide
CID 107277482
2-(4-carbamothioyl-3-chloro-N-propylanilino)-N,N-dimethylacetamide
CID 62948300
4-[butyl(ethyl)amino]-2-chlorobenzoic acid
CID 62945912
2-chloro-4-[cyclopropylmethyl(ethyl)amino]benzenecarbothioamide
CID 63954578
4-(dipropylamino)-2-methylbenzenecarbothioamide
CID 81278412
2-chloro-4-[2,2-difluoroethyl(2-hydroxyethyl)amino]benzenecarbothioamide
CID 107479829
methyl 2-(4-carbamothioyl-3-chloro-N-(2-methoxy-2-oxoethyl)anilino)acetate
CID 62956800
2-chloro-4-[cyclobutylmethyl(ethyl)amino]benzenecarbothioamide
CID 107398803

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(dibutylamino)benzenecarbothioamide?
The IUPAC name of 2-chloro-4-(dibutylamino)benzenecarbothioamide (CID 63518017) is 2-chloro-4-(dibutylamino)benzenecarbothioamide.
What is the SMILES notation for 2-chloro-4-(dibutylamino)benzenecarbothioamide?
The canonical SMILES for 2-chloro-4-(dibutylamino)benzenecarbothioamide is CCCCN(CCCC)c1ccc(C(N)=S)c(Cl)c1.
What is the InChIKey of 2-chloro-4-(dibutylamino)benzenecarbothioamide?
The InChIKey is RVBTUZYYUBPKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2S/c1-3-5-9-18(10-6-4-2)12-7-8-13(15(17)19)14(16)11-12/h7-8,11H,3-6,9-10H2,1-2H3,(H2,17,19).
What are the key properties of 2-chloro-4-(dibutylamino)benzenecarbothioamide?
2-chloro-4-(dibutylamino)benzenecarbothioamide has a molecular weight of 298.88 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(dibutylamino)benzenecarbothioamide is sourced from PubChem (CID 63518017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).