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

C15H9ClN2O2S — CID 130654578

IUPAC2-chloro-4-(1,3-dioxoisoindol-2-yl)benzenecarbothioamide
SMILESNC(=S)c1ccc(N2C(=O)c3ccccc3C2=O)cc1Cl
InChIInChI=1S/C15H9ClN2O2S/c16-12-7-8(5-6-11(12)13(17)21)18-14(19)9-3-1-2-4-10(9)15(18)20/h1-7H,(H2,17,21)
InChIKeyMXZPABPGWLPRQE-UHFFFAOYSA-N
MW316.77 g/mol
LogP2.77
Rot. Bonds2

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

2-chloro-4-(1,3-dioxoisoindol-2-yl)benzenecarbothioamide (PubChem CID 130654578) has the molecular formula C15H9ClN2O2S and a molecular weight of 316.77 g/mol. Its IUPAC name is 2-chloro-4-(1,3-dioxoisoindol-2-yl)benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-4-(1,3-dioxoisoindol-2-yl)benzenecarbothioamide
PubChem CID130654578
Molecular FormulaC15H9ClN2O2S
Molecular Weight316.77 g/mol
Exact Mass316.01
IUPAC Name2-chloro-4-(1,3-dioxoisoindol-2-yl)benzenecarbothioamide
SMILESNC(=S)c1ccc(N2C(=O)c3ccccc3C2=O)cc1Cl
InChIInChI=1S/C15H9ClN2O2S/c16-12-7-8(5-6-11(12)13(17)21)18-14(19)9-3-1-2-4-10(9)15(18)20/h1-7H,(H2,17,21)
InChIKeyMXZPABPGWLPRQE-UHFFFAOYSA-N
XLogP2.77
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.77
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(1,3-dioxoisoindol-2-yl)-2-fluorobenzenecarbothioamide
CID 62316839
2-chloro-4-(1,3-dioxoisoindol-2-yl)-N-ethylbenzamide
CID 168516613
2-chloro-4-(1,3-dihydroisoindol-2-yl)benzenecarbothioamide
CID 62948137
4-(1,3-dioxoisoindol-2-yl)-2-nitrobenzamide
CID 168518775
4-(1,3-dioxoisoindol-2-yl)phthalic acid
CID 168515933
2-[4-(1,3-dioxoisoindol-2-yl)phenyl]isoindole-1,3-dione
CID 632686
2-(3-chloro-4-nitrophenyl)isoindole-1,3-dione
CID 168515991
4-(azocan-1-yl)-2-chlorobenzenecarbothioamide
CID 62947615
2-chlorobenzenecarbothioamide
CID 139147259
N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-2-methylbenzamide
CID 3519827
N-[[2-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-2-fluorobenzamide
CID 4626816
propan-2-yl 2-chloro-5-(1,3-dioxoisoindol-2-yl)benzoate
CID 100933018

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(1,3-dioxoisoindol-2-yl)benzenecarbothioamide?
The IUPAC name of 2-chloro-4-(1,3-dioxoisoindol-2-yl)benzenecarbothioamide (CID 130654578) is 2-chloro-4-(1,3-dioxoisoindol-2-yl)benzenecarbothioamide.
What is the SMILES notation for 2-chloro-4-(1,3-dioxoisoindol-2-yl)benzenecarbothioamide?
The canonical SMILES for 2-chloro-4-(1,3-dioxoisoindol-2-yl)benzenecarbothioamide is NC(=S)c1ccc(N2C(=O)c3ccccc3C2=O)cc1Cl.
What is the InChIKey of 2-chloro-4-(1,3-dioxoisoindol-2-yl)benzenecarbothioamide?
The InChIKey is MXZPABPGWLPRQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClN2O2S/c16-12-7-8(5-6-11(12)13(17)21)18-14(19)9-3-1-2-4-10(9)15(18)20/h1-7H,(H2,17,21).
What are the key properties of 2-chloro-4-(1,3-dioxoisoindol-2-yl)benzenecarbothioamide?
2-chloro-4-(1,3-dioxoisoindol-2-yl)benzenecarbothioamide has a molecular weight of 316.77 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(1,3-dioxoisoindol-2-yl)benzenecarbothioamide is sourced from PubChem (CID 130654578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).