2-chloro-4-[(1-methylpiperidin-3-yl)amino]benzenecarbothioamide

C13H18ClN3S — CID 55154328

IUPAC2-chloro-4-[(1-methylpiperidin-3-yl)amino]benzenecarbothioamide
SMILESCN1CCCC(Nc2ccc(C(N)=S)c(Cl)c2)C1
InChIInChI=1S/C13H18ClN3S/c1-17-6-2-3-10(8-17)16-9-4-5-11(13(15)18)12(14)7-9/h4-5,7,10,16H,2-3,6,8H2,1H3,(H2,15,18)
InChIKeyUSLZYTFFSLYQDH-UHFFFAOYSA-N
MW283.83 g/mol
LogP2.48
Rot. Bonds3

About 2-chloro-4-[(1-methylpiperidin-3-yl)amino]benzenecarbothioamide

2-chloro-4-[(1-methylpiperidin-3-yl)amino]benzenecarbothioamide (PubChem CID 55154328) has the molecular formula C13H18ClN3S and a molecular weight of 283.83 g/mol. Its IUPAC name is 2-chloro-4-[(1-methylpiperidin-3-yl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-4-[(1-methylpiperidin-3-yl)amino]benzenecarbothioamide
PubChem CID55154328
Molecular FormulaC13H18ClN3S
Molecular Weight283.83 g/mol
Exact Mass283.09
IUPAC Name2-chloro-4-[(1-methylpiperidin-3-yl)amino]benzenecarbothioamide
SMILESCN1CCCC(Nc2ccc(C(N)=S)c(Cl)c2)C1
InChIInChI=1S/C13H18ClN3S/c1-17-6-2-3-10(8-17)16-9-4-5-11(13(15)18)12(14)7-9/h4-5,7,10,16H,2-3,6,8H2,1H3,(H2,15,18)
InChIKeyUSLZYTFFSLYQDH-UHFFFAOYSA-N
XLogP2.48
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.83
LogP ≤ 52.48
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

2-amino-4-[(1-methylpiperidin-3-yl)amino]benzoic acid
CID 104500309
2-chloro-4-(oxan-4-ylamino)benzenecarbothioamide
CID 62948116
2-fluoro-4-[(1-methylpiperidin-3-yl)amino]benzoic acid
CID 113319762
2-chloro-4-[(3,3-dimethylcyclopentyl)amino]benzenecarbothioamide
CID 114546706
2-chloro-4-[2-(1-methylpiperidin-4-yl)ethylamino]benzenecarbothioamide
CID 114515849
2-chloro-4-(cyclopentylamino)benzamide
CID 43736418
4-methyl-1-N-(1-methylpiperidin-3-yl)benzene-1,3-diamine
CID 62911293
4-[(1-benzylpiperidin-3-yl)amino]-2-methylbenzenecarbothioamide
CID 113259599
4-(cyclopentylamino)-2-methylbenzenecarbothioamide
CID 81278916
2-chloro-4-(cyclobutylmethylamino)benzenecarbothioamide
CID 62947448
2-chloro-4-[(1-propylpiperidin-4-yl)amino]benzamide
CID 43736426
2-methyl-4-[(1-methylpiperidin-3-yl)methylamino]benzenecarbothioamide
CID 81276733

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(1-methylpiperidin-3-yl)amino]benzenecarbothioamide?
The IUPAC name of 2-chloro-4-[(1-methylpiperidin-3-yl)amino]benzenecarbothioamide (CID 55154328) is 2-chloro-4-[(1-methylpiperidin-3-yl)amino]benzenecarbothioamide.
What is the SMILES notation for 2-chloro-4-[(1-methylpiperidin-3-yl)amino]benzenecarbothioamide?
The canonical SMILES for 2-chloro-4-[(1-methylpiperidin-3-yl)amino]benzenecarbothioamide is CN1CCCC(Nc2ccc(C(N)=S)c(Cl)c2)C1.
What is the InChIKey of 2-chloro-4-[(1-methylpiperidin-3-yl)amino]benzenecarbothioamide?
The InChIKey is USLZYTFFSLYQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3S/c1-17-6-2-3-10(8-17)16-9-4-5-11(13(15)18)12(14)7-9/h4-5,7,10,16H,2-3,6,8H2,1H3,(H2,15,18).
What are the key properties of 2-chloro-4-[(1-methylpiperidin-3-yl)amino]benzenecarbothioamide?
2-chloro-4-[(1-methylpiperidin-3-yl)amino]benzenecarbothioamide has a molecular weight of 283.83 g/mol, XLogP of 2.48, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(1-methylpiperidin-3-yl)amino]benzenecarbothioamide is sourced from PubChem (CID 55154328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).