2-chloro-4-[(2-hydroxy-3-methoxypropyl)-methylamino]benzenecarbothioamide

C12H17ClN2O2S — CID 62948804

IUPAC2-chloro-4-[(2-hydroxy-3-methoxypropyl)-methylamino]benzenecarbothioamide
SMILESCOCC(O)CN(C)c1ccc(C(N)=S)c(Cl)c1
InChIInChI=1S/C12H17ClN2O2S/c1-15(6-9(16)7-17-2)8-3-4-10(12(14)18)11(13)5-8/h3-5,9,16H,6-7H2,1-2H3,(H2,14,18)
InChIKeyLCHZAJDJRNEOCH-UHFFFAOYSA-N
MW288.80 g/mol
LogP1.42
Rot. Bonds6

About 2-chloro-4-[(2-hydroxy-3-methoxypropyl)-methylamino]benzenecarbothioamide

2-chloro-4-[(2-hydroxy-3-methoxypropyl)-methylamino]benzenecarbothioamide (PubChem CID 62948804) has the molecular formula C12H17ClN2O2S and a molecular weight of 288.80 g/mol. Its IUPAC name is 2-chloro-4-[(2-hydroxy-3-methoxypropyl)-methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-4-[(2-hydroxy-3-methoxypropyl)-methylamino]benzenecarbothioamide
PubChem CID62948804
Molecular FormulaC12H17ClN2O2S
Molecular Weight288.80 g/mol
Exact Mass288.07
IUPAC Name2-chloro-4-[(2-hydroxy-3-methoxypropyl)-methylamino]benzenecarbothioamide
SMILESCOCC(O)CN(C)c1ccc(C(N)=S)c(Cl)c1
InChIInChI=1S/C12H17ClN2O2S/c1-15(6-9(16)7-17-2)8-3-4-10(12(14)18)11(13)5-8/h3-5,9,16H,6-7H2,1-2H3,(H2,14,18)
InChIKeyLCHZAJDJRNEOCH-UHFFFAOYSA-N
XLogP1.42
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.80
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-[methyl(2-methylpropyl)amino]benzenecarbothioamide
CID 62947113
2-chloro-4-[3-methoxypropyl(methyl)amino]benzenecarbothioamide
CID 55142433
2-chloro-4-[methyl(3-methylbutyl)amino]benzenecarbothioamide
CID 62949131
2-chloro-4-[(2-hydroxy-3-methoxypropyl)-methylamino]benzonitrile
CID 55152425
3-[(2-hydroxy-3-methoxypropyl)-methylamino]pyridazine-4-carbothioamide
CID 80511296
4-[(2-hydroxy-3-methoxypropyl)-methylamino]-2-methylbenzenecarboximidamide
CID 81279443
4-[(2-hydroxy-3-methoxypropyl)-methylamino]-2-methylbenzoic acid
CID 113400011
1-(4-amino-3-methoxy-N-methylanilino)-3-methoxypropan-2-ol
CID 63676060
2-chloro-4-[(4-fluorophenyl)methyl-methylamino]benzenecarbothioamide
CID 62948121
1-methoxy-3-(4-methoxy-N-methylanilino)propan-2-ol
CID 3725441
2-chloro-N'-hydroxy-4-[2-hydroxypropyl(methyl)amino]benzenecarboximidamide
CID 55152824
2-chloro-4-[(3-chlorophenyl)methyl-methylamino]benzenecarbothioamide
CID 62948291

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(2-hydroxy-3-methoxypropyl)-methylamino]benzenecarbothioamide?
The IUPAC name of 2-chloro-4-[(2-hydroxy-3-methoxypropyl)-methylamino]benzenecarbothioamide (CID 62948804) is 2-chloro-4-[(2-hydroxy-3-methoxypropyl)-methylamino]benzenecarbothioamide.
What is the SMILES notation for 2-chloro-4-[(2-hydroxy-3-methoxypropyl)-methylamino]benzenecarbothioamide?
The canonical SMILES for 2-chloro-4-[(2-hydroxy-3-methoxypropyl)-methylamino]benzenecarbothioamide is COCC(O)CN(C)c1ccc(C(N)=S)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[(2-hydroxy-3-methoxypropyl)-methylamino]benzenecarbothioamide?
The InChIKey is LCHZAJDJRNEOCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O2S/c1-15(6-9(16)7-17-2)8-3-4-10(12(14)18)11(13)5-8/h3-5,9,16H,6-7H2,1-2H3,(H2,14,18).
What are the key properties of 2-chloro-4-[(2-hydroxy-3-methoxypropyl)-methylamino]benzenecarbothioamide?
2-chloro-4-[(2-hydroxy-3-methoxypropyl)-methylamino]benzenecarbothioamide has a molecular weight of 288.80 g/mol, XLogP of 1.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(2-hydroxy-3-methoxypropyl)-methylamino]benzenecarbothioamide is sourced from PubChem (CID 62948804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).