5-chloro-2-[methyl(3-methylbutyl)amino]benzenecarbothioamide

C13H19ClN2S — CID 62494542

IUPAC5-chloro-2-[methyl(3-methylbutyl)amino]benzenecarbothioamide
SMILESCC(C)CCN(C)c1ccc(Cl)cc1C(N)=S
InChIInChI=1S/C13H19ClN2S/c1-9(2)6-7-16(3)12-5-4-10(14)8-11(12)13(15)17/h4-5,8-9H,6-7H2,1-3H3,(H2,15,17)
InChIKeyGDPRIAGUNICKBD-UHFFFAOYSA-N
MW270.83 g/mol
LogP3.46
Rot. Bonds5

About 5-chloro-2-[methyl(3-methylbutyl)amino]benzenecarbothioamide

5-chloro-2-[methyl(3-methylbutyl)amino]benzenecarbothioamide (PubChem CID 62494542) has the molecular formula C13H19ClN2S and a molecular weight of 270.83 g/mol. Its IUPAC name is 5-chloro-2-[methyl(3-methylbutyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name5-chloro-2-[methyl(3-methylbutyl)amino]benzenecarbothioamide
PubChem CID62494542
Molecular FormulaC13H19ClN2S
Molecular Weight270.83 g/mol
Exact Mass270.10
IUPAC Name5-chloro-2-[methyl(3-methylbutyl)amino]benzenecarbothioamide
SMILESCC(C)CCN(C)c1ccc(Cl)cc1C(N)=S
InChIInChI=1S/C13H19ClN2S/c1-9(2)6-7-16(3)12-5-4-10(14)8-11(12)13(15)17/h4-5,8-9H,6-7H2,1-3H3,(H2,15,17)
InChIKeyGDPRIAGUNICKBD-UHFFFAOYSA-N
XLogP3.46
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.83
LogP ≤ 53.46
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

5-chloro-2-[2-hydroxypropyl(methyl)amino]benzenecarbothioamide
CID 62493541
5-chloro-2-[methyl(2-propan-2-yloxyethyl)amino]benzenecarbothioamide
CID 81056708
5-chloro-2-[methyl(2-pyridin-4-ylethyl)amino]benzenecarbothioamide
CID 62492674
[5-chloro-2-[methyl(3-methylbutyl)amino]phenyl]methanol
CID 114845343
5-chloro-2-[cyclopropylmethyl(methyl)amino]benzenecarbothioamide
CID 62493684
2-chloro-4-[methyl(3-methylbutyl)amino]benzenecarbothioamide
CID 62949131
5-chloro-2-[(3-chlorophenyl)methyl-methylamino]benzenecarbothioamide
CID 63518374
2-(bromomethyl)-4-chloro-N-methyl-N-(3-methylbutyl)aniline
CID 107081165
5-amino-2-[methyl(3-methylbutyl)amino]benzamide
CID 61429127
2-bromo-3-fluoro-4-[methyl(3-methylbutyl)amino]benzenecarbothioamide
CID 107534775
2-[(4-bromophenyl)methyl-methylamino]-5-chlorobenzenecarbothioamide
CID 63518893
3-[methyl(3-methylbutyl)amino]pyridine-4-carbothioamide
CID 114288272

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[methyl(3-methylbutyl)amino]benzenecarbothioamide?
The IUPAC name of 5-chloro-2-[methyl(3-methylbutyl)amino]benzenecarbothioamide (CID 62494542) is 5-chloro-2-[methyl(3-methylbutyl)amino]benzenecarbothioamide.
What is the SMILES notation for 5-chloro-2-[methyl(3-methylbutyl)amino]benzenecarbothioamide?
The canonical SMILES for 5-chloro-2-[methyl(3-methylbutyl)amino]benzenecarbothioamide is CC(C)CCN(C)c1ccc(Cl)cc1C(N)=S.
What is the InChIKey of 5-chloro-2-[methyl(3-methylbutyl)amino]benzenecarbothioamide?
The InChIKey is GDPRIAGUNICKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2S/c1-9(2)6-7-16(3)12-5-4-10(14)8-11(12)13(15)17/h4-5,8-9H,6-7H2,1-3H3,(H2,15,17).
What are the key properties of 5-chloro-2-[methyl(3-methylbutyl)amino]benzenecarbothioamide?
5-chloro-2-[methyl(3-methylbutyl)amino]benzenecarbothioamide has a molecular weight of 270.83 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[methyl(3-methylbutyl)amino]benzenecarbothioamide is sourced from PubChem (CID 62494542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).