4-chloro-2-(3-methylbutylamino)benzenecarbothioamide

C12H17ClN2S — CID 63083542

IUPAC4-chloro-2-(3-methylbutylamino)benzenecarbothioamide
SMILESCC(C)CCNc1cc(Cl)ccc1C(N)=S
InChIInChI=1S/C12H17ClN2S/c1-8(2)5-6-15-11-7-9(13)3-4-10(11)12(14)16/h3-4,7-8,15H,5-6H2,1-2H3,(H2,14,16)
InChIKeyDDEPJCGTEUZFBU-UHFFFAOYSA-N
MW256.80 g/mol
LogP3.43
Rot. Bonds5

About 4-chloro-2-(3-methylbutylamino)benzenecarbothioamide

4-chloro-2-(3-methylbutylamino)benzenecarbothioamide (PubChem CID 63083542) has the molecular formula C12H17ClN2S and a molecular weight of 256.80 g/mol. Its IUPAC name is 4-chloro-2-(3-methylbutylamino)benzenecarbothioamide.

Molecular Properties

Compound Name4-chloro-2-(3-methylbutylamino)benzenecarbothioamide
PubChem CID63083542
Molecular FormulaC12H17ClN2S
Molecular Weight256.80 g/mol
Exact Mass256.08
IUPAC Name4-chloro-2-(3-methylbutylamino)benzenecarbothioamide
SMILESCC(C)CCNc1cc(Cl)ccc1C(N)=S
InChIInChI=1S/C12H17ClN2S/c1-8(2)5-6-15-11-7-9(13)3-4-10(11)12(14)16/h3-4,7-8,15H,5-6H2,1-2H3,(H2,14,16)
InChIKeyDDEPJCGTEUZFBU-UHFFFAOYSA-N
XLogP3.43
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.80
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-(3-methylbutylamino)benzoic acid
CID 63510016
4-chloro-2-(2,2-dimethylpropylamino)benzenecarbothioamide
CID 63082011
N-butan-2-yl-3-(2-carbamothioyl-5-chloroanilino)propanamide
CID 63092321
4-chloro-2-(propan-2-ylamino)benzenecarbothioamide
CID 63083373
4-(2-carbamoyl-5-chloroanilino)-2-methylbutanoic acid
CID 80539385
4-chloro-2-[[2-(dimethylamino)-2-methylpropyl]amino]benzenecarbothioamide
CID 63093509
4-chloro-2-(5-methylsulfanylpentylamino)benzenecarbothioamide
CID 114127780
4-chloro-2-(2-phenylpropylamino)benzenecarbothioamide
CID 104591576
2-(2-carbamothioyl-5-chloroanilino)acetamide
CID 63083530
4-chloro-2-(4-methoxybutan-2-ylamino)benzenecarbothioamide
CID 64605895
4-chloro-2-(2-piperidin-1-ylethylamino)benzenecarbothioamide
CID 63092143
4-chloro-2-(2-phenoxyethylamino)benzenecarbothioamide
CID 63093332

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(3-methylbutylamino)benzenecarbothioamide?
The IUPAC name of 4-chloro-2-(3-methylbutylamino)benzenecarbothioamide (CID 63083542) is 4-chloro-2-(3-methylbutylamino)benzenecarbothioamide.
What is the SMILES notation for 4-chloro-2-(3-methylbutylamino)benzenecarbothioamide?
The canonical SMILES for 4-chloro-2-(3-methylbutylamino)benzenecarbothioamide is CC(C)CCNc1cc(Cl)ccc1C(N)=S.
What is the InChIKey of 4-chloro-2-(3-methylbutylamino)benzenecarbothioamide?
The InChIKey is DDEPJCGTEUZFBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2S/c1-8(2)5-6-15-11-7-9(13)3-4-10(11)12(14)16/h3-4,7-8,15H,5-6H2,1-2H3,(H2,14,16).
What are the key properties of 4-chloro-2-(3-methylbutylamino)benzenecarbothioamide?
4-chloro-2-(3-methylbutylamino)benzenecarbothioamide has a molecular weight of 256.80 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(3-methylbutylamino)benzenecarbothioamide is sourced from PubChem (CID 63083542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).