2-chloro-4-[3-methoxypropyl(methyl)amino]benzenecarbothioamide

C12H17ClN2OS — CID 55142433

IUPAC2-chloro-4-[3-methoxypropyl(methyl)amino]benzenecarbothioamide
SMILESCOCCCN(C)c1ccc(C(N)=S)c(Cl)c1
InChIInChI=1S/C12H17ClN2OS/c1-15(6-3-7-16-2)9-4-5-10(12(14)17)11(13)8-9/h4-5,8H,3,6-7H2,1-2H3,(H2,14,17)
InChIKeyCJCBRDCEYHEADH-UHFFFAOYSA-N
MW272.80 g/mol
LogP2.45
Rot. Bonds6

About 2-chloro-4-[3-methoxypropyl(methyl)amino]benzenecarbothioamide

2-chloro-4-[3-methoxypropyl(methyl)amino]benzenecarbothioamide (PubChem CID 55142433) has the molecular formula C12H17ClN2OS and a molecular weight of 272.80 g/mol. Its IUPAC name is 2-chloro-4-[3-methoxypropyl(methyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-4-[3-methoxypropyl(methyl)amino]benzenecarbothioamide
PubChem CID55142433
Molecular FormulaC12H17ClN2OS
Molecular Weight272.80 g/mol
Exact Mass272.08
IUPAC Name2-chloro-4-[3-methoxypropyl(methyl)amino]benzenecarbothioamide
SMILESCOCCCN(C)c1ccc(C(N)=S)c(Cl)c1
InChIInChI=1S/C12H17ClN2OS/c1-15(6-3-7-16-2)9-4-5-10(12(14)17)11(13)8-9/h4-5,8H,3,6-7H2,1-2H3,(H2,14,17)
InChIKeyCJCBRDCEYHEADH-UHFFFAOYSA-N
XLogP2.45
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.80
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-[3-methoxypropyl(methyl)amino]benzoic acid
CID 63008083
2-chloro-4-[(2-hydroxy-3-methoxypropyl)-methylamino]benzenecarbothioamide
CID 62948804
2-chloro-4-[methyl(3-methylbutyl)amino]benzenecarbothioamide
CID 62949131
2-chloro-4-[methyl(2-methylpropyl)amino]benzenecarbothioamide
CID 62947113
methyl 3-[4-carbamothioyl-3-chloro-N-(2-methoxyethyl)anilino]propanoate
CID 115534776
2-chloro-4-(dibutylamino)benzenecarbothioamide
CID 63518017
2-chloro-4-[(4-fluorophenyl)methyl-methylamino]benzenecarbothioamide
CID 62948121
4-[3-methoxypropyl(methyl)amino]-2-methylbenzenecarboximidamide
CID 81279372
2-chloro-4-[(3-chlorophenyl)methyl-methylamino]benzenecarbothioamide
CID 62948291
methyl 2-(4-carbamothioyl-3-chloro-N-(2-methoxy-2-oxoethyl)anilino)acetate
CID 62956800
2-chloro-4-[2-(dimethylamino)ethoxy]benzenecarbothioamide
CID 62947313
2-chloro-4-[3-(diethylamino)propyl-ethylamino]benzenecarbothioamide
CID 102993428

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-methoxypropyl(methyl)amino]benzenecarbothioamide?
The IUPAC name of 2-chloro-4-[3-methoxypropyl(methyl)amino]benzenecarbothioamide (CID 55142433) is 2-chloro-4-[3-methoxypropyl(methyl)amino]benzenecarbothioamide.
What is the SMILES notation for 2-chloro-4-[3-methoxypropyl(methyl)amino]benzenecarbothioamide?
The canonical SMILES for 2-chloro-4-[3-methoxypropyl(methyl)amino]benzenecarbothioamide is COCCCN(C)c1ccc(C(N)=S)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[3-methoxypropyl(methyl)amino]benzenecarbothioamide?
The InChIKey is CJCBRDCEYHEADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2OS/c1-15(6-3-7-16-2)9-4-5-10(12(14)17)11(13)8-9/h4-5,8H,3,6-7H2,1-2H3,(H2,14,17).
What are the key properties of 2-chloro-4-[3-methoxypropyl(methyl)amino]benzenecarbothioamide?
2-chloro-4-[3-methoxypropyl(methyl)amino]benzenecarbothioamide has a molecular weight of 272.80 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[3-methoxypropyl(methyl)amino]benzenecarbothioamide is sourced from PubChem (CID 55142433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).