2-chloro-4-[methyl(2-methylpropyl)amino]benzenecarbothioamide

C12H17ClN2S — CID 62947113

IUPAC2-chloro-4-[methyl(2-methylpropyl)amino]benzenecarbothioamide
SMILESCC(C)CN(C)c1ccc(C(N)=S)c(Cl)c1
InChIInChI=1S/C12H17ClN2S/c1-8(2)7-15(3)9-4-5-10(12(14)16)11(13)6-9/h4-6,8H,7H2,1-3H3,(H2,14,16)
InChIKeyFMERHBIJIQWDMS-UHFFFAOYSA-N
MW256.80 g/mol
LogP3.07
Rot. Bonds4

About 2-chloro-4-[methyl(2-methylpropyl)amino]benzenecarbothioamide

2-chloro-4-[methyl(2-methylpropyl)amino]benzenecarbothioamide (PubChem CID 62947113) has the molecular formula C12H17ClN2S and a molecular weight of 256.80 g/mol. Its IUPAC name is 2-chloro-4-[methyl(2-methylpropyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-4-[methyl(2-methylpropyl)amino]benzenecarbothioamide
PubChem CID62947113
Molecular FormulaC12H17ClN2S
Molecular Weight256.80 g/mol
Exact Mass256.08
IUPAC Name2-chloro-4-[methyl(2-methylpropyl)amino]benzenecarbothioamide
SMILESCC(C)CN(C)c1ccc(C(N)=S)c(Cl)c1
InChIInChI=1S/C12H17ClN2S/c1-8(2)7-15(3)9-4-5-10(12(14)16)11(13)6-9/h4-6,8H,7H2,1-3H3,(H2,14,16)
InChIKeyFMERHBIJIQWDMS-UHFFFAOYSA-N
XLogP3.07
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.80
LogP ≤ 53.07
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-chloro-4-[methyl(3-methylbutyl)amino]benzenecarbothioamide
CID 62949131
2-chloro-4-[(2-hydroxy-3-methoxypropyl)-methylamino]benzenecarbothioamide
CID 62948804
2-chloro-4-[(4-fluorophenyl)methyl-methylamino]benzenecarbothioamide
CID 62948121
2-chloro-4-[3-methoxypropyl(methyl)amino]benzenecarbothioamide
CID 55142433
2-chloro-N'-hydroxy-4-[2-hydroxypropyl(methyl)amino]benzenecarboximidamide
CID 55152824
2-chloro-4-[(3-chlorophenyl)methyl-methylamino]benzenecarbothioamide
CID 62948291
4-[benzyl(propan-2-yl)amino]-2-chlorobenzenecarbothioamide
CID 62947608
2-chloro-4-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzenecarbothioamide
CID 55154521
2-chloro-4-[methyl(1-methylsulfanylbutan-2-yl)amino]benzenecarbothioamide
CID 112659764
2-chloro-4-(dibutylamino)benzenecarbothioamide
CID 63518017
2-chloro-4-[2,2-difluoroethyl(2-hydroxyethyl)amino]benzenecarbothioamide
CID 107479829
2-(4-carbamoyl-3-chloro-N-methylanilino)acetic acid
CID 62944660

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[methyl(2-methylpropyl)amino]benzenecarbothioamide?
The IUPAC name of 2-chloro-4-[methyl(2-methylpropyl)amino]benzenecarbothioamide (CID 62947113) is 2-chloro-4-[methyl(2-methylpropyl)amino]benzenecarbothioamide.
What is the SMILES notation for 2-chloro-4-[methyl(2-methylpropyl)amino]benzenecarbothioamide?
The canonical SMILES for 2-chloro-4-[methyl(2-methylpropyl)amino]benzenecarbothioamide is CC(C)CN(C)c1ccc(C(N)=S)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[methyl(2-methylpropyl)amino]benzenecarbothioamide?
The InChIKey is FMERHBIJIQWDMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2S/c1-8(2)7-15(3)9-4-5-10(12(14)16)11(13)6-9/h4-6,8H,7H2,1-3H3,(H2,14,16).
What are the key properties of 2-chloro-4-[methyl(2-methylpropyl)amino]benzenecarbothioamide?
2-chloro-4-[methyl(2-methylpropyl)amino]benzenecarbothioamide has a molecular weight of 256.80 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[methyl(2-methylpropyl)amino]benzenecarbothioamide is sourced from PubChem (CID 62947113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).