2-chloro-4-[methyl(1-methylsulfanylbutan-2-yl)amino]benzenecarbothioamide

C13H19ClN2S2 — CID 112659764

IUPAC2-chloro-4-[methyl(1-methylsulfanylbutan-2-yl)amino]benzenecarbothioamide
SMILESCCC(CSC)N(C)c1ccc(C(N)=S)c(Cl)c1
InChIInChI=1S/C13H19ClN2S2/c1-4-9(8-18-3)16(2)10-5-6-11(13(15)17)12(14)7-10/h5-7,9H,4,8H2,1-3H3,(H2,15,17)
InChIKeyIOWCMJIFSNSKCK-UHFFFAOYSA-N
MW302.90 g/mol
LogP3.55
Rot. Bonds6

About 2-chloro-4-[methyl(1-methylsulfanylbutan-2-yl)amino]benzenecarbothioamide

2-chloro-4-[methyl(1-methylsulfanylbutan-2-yl)amino]benzenecarbothioamide (PubChem CID 112659764) has the molecular formula C13H19ClN2S2 and a molecular weight of 302.90 g/mol. Its IUPAC name is 2-chloro-4-[methyl(1-methylsulfanylbutan-2-yl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-4-[methyl(1-methylsulfanylbutan-2-yl)amino]benzenecarbothioamide
PubChem CID112659764
Molecular FormulaC13H19ClN2S2
Molecular Weight302.90 g/mol
Exact Mass302.07
IUPAC Name2-chloro-4-[methyl(1-methylsulfanylbutan-2-yl)amino]benzenecarbothioamide
SMILESCCC(CSC)N(C)c1ccc(C(N)=S)c(Cl)c1
InChIInChI=1S/C13H19ClN2S2/c1-4-9(8-18-3)16(2)10-5-6-11(13(15)17)12(14)7-10/h5-7,9H,4,8H2,1-3H3,(H2,15,17)
InChIKeyIOWCMJIFSNSKCK-UHFFFAOYSA-N
XLogP3.55
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.90
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-4-[methyl(1-methylsulfanylbutan-2-yl)amino]benzenecarbothioamide
CID 112659771
5-[methyl(1-methylsulfanylbutan-2-yl)amino]-2-(trifluoromethyl)benzenecarbothioamide
CID 115985875
4-methyl-2-[methyl(1-methylsulfanylbutan-2-yl)amino]benzenecarbothioamide
CID 112659741
2-fluoro-4-[methyl(pentan-3-yl)amino]benzenecarbothioamide
CID 113295825
2-chloro-4-[methyl(2-methylpropyl)amino]benzenecarbothioamide
CID 62947113
2-chloro-4-[methyl(3-methylbutyl)amino]benzenecarbothioamide
CID 62949131
2-chloro-4-(dibutylamino)benzenecarbothioamide
CID 63518017
[2-methyl-4-[methyl(1-methylsulfanylbutan-2-yl)amino]phenyl]methanol
CID 112661769
2-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]benzenecarbothioamide
CID 112659849
1-[4-[methyl(1-methylsulfanylbutan-2-yl)amino]phenyl]ethanol
CID 112661746
4-[(1R)-1-aminoethyl]-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline
CID 103955055
2-chloro-4-[(2-hydroxy-3-methoxypropyl)-methylamino]benzenecarbothioamide
CID 62948804

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[methyl(1-methylsulfanylbutan-2-yl)amino]benzenecarbothioamide?
The IUPAC name of 2-chloro-4-[methyl(1-methylsulfanylbutan-2-yl)amino]benzenecarbothioamide (CID 112659764) is 2-chloro-4-[methyl(1-methylsulfanylbutan-2-yl)amino]benzenecarbothioamide.
What is the SMILES notation for 2-chloro-4-[methyl(1-methylsulfanylbutan-2-yl)amino]benzenecarbothioamide?
The canonical SMILES for 2-chloro-4-[methyl(1-methylsulfanylbutan-2-yl)amino]benzenecarbothioamide is CCC(CSC)N(C)c1ccc(C(N)=S)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[methyl(1-methylsulfanylbutan-2-yl)amino]benzenecarbothioamide?
The InChIKey is IOWCMJIFSNSKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2S2/c1-4-9(8-18-3)16(2)10-5-6-11(13(15)17)12(14)7-10/h5-7,9H,4,8H2,1-3H3,(H2,15,17).
What are the key properties of 2-chloro-4-[methyl(1-methylsulfanylbutan-2-yl)amino]benzenecarbothioamide?
2-chloro-4-[methyl(1-methylsulfanylbutan-2-yl)amino]benzenecarbothioamide has a molecular weight of 302.90 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[methyl(1-methylsulfanylbutan-2-yl)amino]benzenecarbothioamide is sourced from PubChem (CID 112659764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).