N-(4-chlorophenyl)-1,3-benzothiazole-2-carbothioamide

C14H9ClN2S2 — CID 886312

IUPACN-(4-chlorophenyl)-1,3-benzothiazole-2-carbothioamide
SMILESS=C(Nc1ccc(Cl)cc1)c1nc2ccccc2s1
InChIInChI=1S/C14H9ClN2S2/c15-9-5-7-10(8-6-9)16-13(18)14-17-11-3-1-2-4-12(11)19-14/h1-8H,(H,16,18)
InChIKeyXNGAARZXLQBGOX-UHFFFAOYSA-N
MW304.83 g/mol
LogP4.74
Rot. Bonds2

About N-(4-chlorophenyl)-1,3-benzothiazole-2-carbothioamide

N-(4-chlorophenyl)-1,3-benzothiazole-2-carbothioamide (PubChem CID 886312) has the molecular formula C14H9ClN2S2 and a molecular weight of 304.83 g/mol. Its IUPAC name is N-(4-chlorophenyl)-1,3-benzothiazole-2-carbothioamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-1,3-benzothiazole-2-carbothioamide
PubChem CID886312
Molecular FormulaC14H9ClN2S2
Molecular Weight304.83 g/mol
Exact Mass303.99
IUPAC NameN-(4-chlorophenyl)-1,3-benzothiazole-2-carbothioamide
SMILESS=C(Nc1ccc(Cl)cc1)c1nc2ccccc2s1
InChIInChI=1S/C14H9ClN2S2/c15-9-5-7-10(8-6-9)16-13(18)14-17-11-3-1-2-4-12(11)19-14/h1-8H,(H,16,18)
InChIKeyXNGAARZXLQBGOX-UHFFFAOYSA-N
XLogP4.74
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.83
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-1,3-benzothiazole-2-carbothioamide?
The IUPAC name of N-(4-chlorophenyl)-1,3-benzothiazole-2-carbothioamide (CID 886312) is N-(4-chlorophenyl)-1,3-benzothiazole-2-carbothioamide.
What is the SMILES notation for N-(4-chlorophenyl)-1,3-benzothiazole-2-carbothioamide?
The canonical SMILES for N-(4-chlorophenyl)-1,3-benzothiazole-2-carbothioamide is S=C(Nc1ccc(Cl)cc1)c1nc2ccccc2s1.
What is the InChIKey of N-(4-chlorophenyl)-1,3-benzothiazole-2-carbothioamide?
The InChIKey is XNGAARZXLQBGOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN2S2/c15-9-5-7-10(8-6-9)16-13(18)14-17-11-3-1-2-4-12(11)19-14/h1-8H,(H,16,18).
What are the key properties of N-(4-chlorophenyl)-1,3-benzothiazole-2-carbothioamide?
N-(4-chlorophenyl)-1,3-benzothiazole-2-carbothioamide has a molecular weight of 304.83 g/mol, XLogP of 4.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-1,3-benzothiazole-2-carbothioamide is sourced from PubChem (CID 886312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).