2-chloro-4-(1,3-dihydroisoindol-2-yl)benzenecarbothioamide

C15H13ClN2S — CID 62948137

IUPAC2-chloro-4-(1,3-dihydroisoindol-2-yl)benzenecarbothioamide
SMILESNC(=S)c1ccc(N2Cc3ccccc3C2)cc1Cl
InChIInChI=1S/C15H13ClN2S/c16-14-7-12(5-6-13(14)15(17)19)18-8-10-3-1-2-4-11(10)9-18/h1-7H,8-9H2,(H2,17,19)
InChIKeyKYKISXCUMQPNDL-UHFFFAOYSA-N
MW288.80 g/mol
LogP3.49
Rot. Bonds2

About 2-chloro-4-(1,3-dihydroisoindol-2-yl)benzenecarbothioamide

2-chloro-4-(1,3-dihydroisoindol-2-yl)benzenecarbothioamide (PubChem CID 62948137) has the molecular formula C15H13ClN2S and a molecular weight of 288.80 g/mol. Its IUPAC name is 2-chloro-4-(1,3-dihydroisoindol-2-yl)benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-4-(1,3-dihydroisoindol-2-yl)benzenecarbothioamide
PubChem CID62948137
Molecular FormulaC15H13ClN2S
Molecular Weight288.80 g/mol
Exact Mass288.05
IUPAC Name2-chloro-4-(1,3-dihydroisoindol-2-yl)benzenecarbothioamide
SMILESNC(=S)c1ccc(N2Cc3ccccc3C2)cc1Cl
InChIInChI=1S/C15H13ClN2S/c16-14-7-12(5-6-13(14)15(17)19)18-8-10-3-1-2-4-11(10)9-18/h1-7H,8-9H2,(H2,17,19)
InChIKeyKYKISXCUMQPNDL-UHFFFAOYSA-N
XLogP3.49
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.80
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(azocan-1-yl)-2-chlorobenzenecarbothioamide
CID 62947615
4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-fluorobenzenecarbothioamide
CID 115367814
2-chloro-4-(1,3-dioxoisoindol-2-yl)benzenecarbothioamide
CID 130654578
2-bromo-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)benzenecarbothioamide
CID 107277783
2-(3-chloro-4-methoxyphenyl)-1,3-dihydroisoindole
CID 894282
2-chloro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenecarbothioamide
CID 112625550
2-chlorobenzenecarbothioamide
CID 139147259
2-chloro-4-(2-cyclopentylpyrrolidin-1-yl)benzenecarbothioamide
CID 62948305
2-chloro-4-(2-methylpiperidin-1-yl)benzenecarbothioamide
CID 62948273
2-chloro-4-(2,4-dimethylpiperidin-1-yl)benzenecarbothioamide
CID 62948645
2-chloro-4-(3-methylmorpholin-4-yl)benzenecarbothioamide
CID 62949124
4-(1,3-dihydroisoindol-2-yl)benzene-1,2-diamine
CID 106750709

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(1,3-dihydroisoindol-2-yl)benzenecarbothioamide?
The IUPAC name of 2-chloro-4-(1,3-dihydroisoindol-2-yl)benzenecarbothioamide (CID 62948137) is 2-chloro-4-(1,3-dihydroisoindol-2-yl)benzenecarbothioamide.
What is the SMILES notation for 2-chloro-4-(1,3-dihydroisoindol-2-yl)benzenecarbothioamide?
The canonical SMILES for 2-chloro-4-(1,3-dihydroisoindol-2-yl)benzenecarbothioamide is NC(=S)c1ccc(N2Cc3ccccc3C2)cc1Cl.
What is the InChIKey of 2-chloro-4-(1,3-dihydroisoindol-2-yl)benzenecarbothioamide?
The InChIKey is KYKISXCUMQPNDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2S/c16-14-7-12(5-6-13(14)15(17)19)18-8-10-3-1-2-4-11(10)9-18/h1-7H,8-9H2,(H2,17,19).
What are the key properties of 2-chloro-4-(1,3-dihydroisoindol-2-yl)benzenecarbothioamide?
2-chloro-4-(1,3-dihydroisoindol-2-yl)benzenecarbothioamide has a molecular weight of 288.80 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(1,3-dihydroisoindol-2-yl)benzenecarbothioamide is sourced from PubChem (CID 62948137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).