4-chloro-2-(4-methoxybutan-2-ylamino)benzenecarbothioamide

C12H17ClN2OS — CID 64605895

IUPAC4-chloro-2-(4-methoxybutan-2-ylamino)benzenecarbothioamide
SMILESCOCCC(C)Nc1cc(Cl)ccc1C(N)=S
InChIInChI=1S/C12H17ClN2OS/c1-8(5-6-16-2)15-11-7-9(13)3-4-10(11)12(14)17/h3-4,7-8,15H,5-6H2,1-2H3,(H2,14,17)
InChIKeyPTIYVAUVRHGBKD-UHFFFAOYSA-N
MW272.80 g/mol
LogP2.81
Rot. Bonds6

About 4-chloro-2-(4-methoxybutan-2-ylamino)benzenecarbothioamide

4-chloro-2-(4-methoxybutan-2-ylamino)benzenecarbothioamide (PubChem CID 64605895) has the molecular formula C12H17ClN2OS and a molecular weight of 272.80 g/mol. Its IUPAC name is 4-chloro-2-(4-methoxybutan-2-ylamino)benzenecarbothioamide.

Molecular Properties

Compound Name4-chloro-2-(4-methoxybutan-2-ylamino)benzenecarbothioamide
PubChem CID64605895
Molecular FormulaC12H17ClN2OS
Molecular Weight272.80 g/mol
Exact Mass272.08
IUPAC Name4-chloro-2-(4-methoxybutan-2-ylamino)benzenecarbothioamide
SMILESCOCCC(C)Nc1cc(Cl)ccc1C(N)=S
InChIInChI=1S/C12H17ClN2OS/c1-8(5-6-16-2)15-11-7-9(13)3-4-10(11)12(14)17/h3-4,7-8,15H,5-6H2,1-2H3,(H2,14,17)
InChIKeyPTIYVAUVRHGBKD-UHFFFAOYSA-N
XLogP2.81
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.80
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-(propan-2-ylamino)benzenecarbothioamide
CID 63083373
4-chloro-2-(3-methylbutylamino)benzenecarbothioamide
CID 63083542
4-methoxy-2-(pentan-2-ylamino)benzenecarbothioamide
CID 81306230
2-(2-carbamothioyl-5-chloroanilino)-3-methylbutanamide
CID 106345658
4-chloro-2-(2-methoxyethylsulfamoylamino)benzenecarbothioamide
CID 114815307
4-chloro-2-(1-imidazol-1-ylpropan-2-ylamino)benzenecarbothioamide
CID 63092980
4-chloro-2-[1-(3-chlorophenyl)ethylamino]benzenecarbothioamide
CID 63519256
4-chloro-2-(2-phenylpropylamino)benzenecarbothioamide
CID 104591576
4-chloro-2-[1-(5-chlorothiophen-2-yl)ethylamino]benzenecarbothioamide
CID 55181759
4-chloro-2-(2,2-dimethylpropylamino)benzenecarbothioamide
CID 63082011
4-chloro-2-(2,2-dimethylhydrazinyl)benzenecarbothioamide
CID 83016390
2-amino-5-chloro-N-(4-methoxybutan-2-yl)benzamide
CID 64602381

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(4-methoxybutan-2-ylamino)benzenecarbothioamide?
The IUPAC name of 4-chloro-2-(4-methoxybutan-2-ylamino)benzenecarbothioamide (CID 64605895) is 4-chloro-2-(4-methoxybutan-2-ylamino)benzenecarbothioamide.
What is the SMILES notation for 4-chloro-2-(4-methoxybutan-2-ylamino)benzenecarbothioamide?
The canonical SMILES for 4-chloro-2-(4-methoxybutan-2-ylamino)benzenecarbothioamide is COCCC(C)Nc1cc(Cl)ccc1C(N)=S.
What is the InChIKey of 4-chloro-2-(4-methoxybutan-2-ylamino)benzenecarbothioamide?
The InChIKey is PTIYVAUVRHGBKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2OS/c1-8(5-6-16-2)15-11-7-9(13)3-4-10(11)12(14)17/h3-4,7-8,15H,5-6H2,1-2H3,(H2,14,17).
What are the key properties of 4-chloro-2-(4-methoxybutan-2-ylamino)benzenecarbothioamide?
4-chloro-2-(4-methoxybutan-2-ylamino)benzenecarbothioamide has a molecular weight of 272.80 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(4-methoxybutan-2-ylamino)benzenecarbothioamide is sourced from PubChem (CID 64605895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).