4-chloro-2-(2,2-dimethylpropylamino)benzenecarbothioamide

C12H17ClN2S — CID 63082011

IUPAC4-chloro-2-(2,2-dimethylpropylamino)benzenecarbothioamide
SMILESCC(C)(C)CNc1cc(Cl)ccc1C(N)=S
InChIInChI=1S/C12H17ClN2S/c1-12(2,3)7-15-10-6-8(13)4-5-9(10)11(14)16/h4-6,15H,7H2,1-3H3,(H2,14,16)
InChIKeyBBQZCWJARQZKHD-UHFFFAOYSA-N
MW256.80 g/mol
LogP3.43
Rot. Bonds3

About 4-chloro-2-(2,2-dimethylpropylamino)benzenecarbothioamide

4-chloro-2-(2,2-dimethylpropylamino)benzenecarbothioamide (PubChem CID 63082011) has the molecular formula C12H17ClN2S and a molecular weight of 256.80 g/mol. Its IUPAC name is 4-chloro-2-(2,2-dimethylpropylamino)benzenecarbothioamide.

Molecular Properties

Compound Name4-chloro-2-(2,2-dimethylpropylamino)benzenecarbothioamide
PubChem CID63082011
Molecular FormulaC12H17ClN2S
Molecular Weight256.80 g/mol
Exact Mass256.08
IUPAC Name4-chloro-2-(2,2-dimethylpropylamino)benzenecarbothioamide
SMILESCC(C)(C)CNc1cc(Cl)ccc1C(N)=S
InChIInChI=1S/C12H17ClN2S/c1-12(2,3)7-15-10-6-8(13)4-5-9(10)11(14)16/h4-6,15H,7H2,1-3H3,(H2,14,16)
InChIKeyBBQZCWJARQZKHD-UHFFFAOYSA-N
XLogP3.43
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
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-[[2-(dimethylamino)-2-methylpropyl]amino]benzenecarbothioamide
CID 63093509
4-chloro-2-[(2-ethoxy-2-methylpropyl)amino]benzenecarbothioamide
CID 114942543
2-(2-carbamothioyl-5-chloroanilino)acetamide
CID 63083530
4-chloro-2-(3-methylbutylamino)benzenecarbothioamide
CID 63083542
N-(2-carbamothioyl-5-chlorophenyl)-2,2-dimethylbutanamide
CID 64915596
4-chloro-2-[2-(1-methylpiperidin-4-yl)ethylamino]benzenecarbothioamide
CID 114515846
4-chloro-2-[[1-(dimethylamino)cyclobutyl]methylamino]benzenecarbothioamide
CID 105418100
2-[(4-bromophenyl)methylamino]-4-chlorobenzenecarbothioamide
CID 63082341
2-(tert-butylsulfonylamino)-4-chlorobenzenecarbothioamide
CID 64917473
4-chloro-2-[(3-methyl-2-pyridinyl)methylamino]benzenecarbothioamide
CID 55204625
4-chloro-2-(propan-2-ylamino)benzenecarbothioamide
CID 63083373
4-chloro-2-(2,2-dimethylhydrazinyl)benzenecarbothioamide
CID 83016390

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2,2-dimethylpropylamino)benzenecarbothioamide?
The IUPAC name of 4-chloro-2-(2,2-dimethylpropylamino)benzenecarbothioamide (CID 63082011) is 4-chloro-2-(2,2-dimethylpropylamino)benzenecarbothioamide.
What is the SMILES notation for 4-chloro-2-(2,2-dimethylpropylamino)benzenecarbothioamide?
The canonical SMILES for 4-chloro-2-(2,2-dimethylpropylamino)benzenecarbothioamide is CC(C)(C)CNc1cc(Cl)ccc1C(N)=S.
What is the InChIKey of 4-chloro-2-(2,2-dimethylpropylamino)benzenecarbothioamide?
The InChIKey is BBQZCWJARQZKHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2S/c1-12(2,3)7-15-10-6-8(13)4-5-9(10)11(14)16/h4-6,15H,7H2,1-3H3,(H2,14,16).
What are the key properties of 4-chloro-2-(2,2-dimethylpropylamino)benzenecarbothioamide?
4-chloro-2-(2,2-dimethylpropylamino)benzenecarbothioamide has a molecular weight of 256.80 g/mol, XLogP of 3.43, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2,2-dimethylpropylamino)benzenecarbothioamide is sourced from PubChem (CID 63082011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).