N-phenyl-1,3-benzothiazole-2-carbothioamide

C14H10N2S2 — CID 805979

IUPACN-phenyl-1,3-benzothiazole-2-carbothioamide
SMILESS=C(Nc1ccccc1)c1nc2ccccc2s1
InChIInChI=1S/C14H10N2S2/c17-13(15-10-6-2-1-3-7-10)14-16-11-8-4-5-9-12(11)18-14/h1-9H,(H,15,17)
InChIKeyISLUDHJMZMYMFS-UHFFFAOYSA-N
MW270.38 g/mol
LogP4.08
Rot. Bonds2

About N-phenyl-1,3-benzothiazole-2-carbothioamide

N-phenyl-1,3-benzothiazole-2-carbothioamide (PubChem CID 805979) has the molecular formula C14H10N2S2 and a molecular weight of 270.38 g/mol. Its IUPAC name is N-phenyl-1,3-benzothiazole-2-carbothioamide.

Molecular Properties

Compound NameN-phenyl-1,3-benzothiazole-2-carbothioamide
PubChem CID805979
Molecular FormulaC14H10N2S2
Molecular Weight270.38 g/mol
Exact Mass270.03
IUPAC NameN-phenyl-1,3-benzothiazole-2-carbothioamide
SMILESS=C(Nc1ccccc1)c1nc2ccccc2s1
InChIInChI=1S/C14H10N2S2/c17-13(15-10-6-2-1-3-7-10)14-16-11-8-4-5-9-12(11)18-14/h1-9H,(H,15,17)
InChIKeyISLUDHJMZMYMFS-UHFFFAOYSA-N
XLogP4.08
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 54.08
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-phenyl-1,3-benzothiazole-2-carbothioamide?
The IUPAC name of N-phenyl-1,3-benzothiazole-2-carbothioamide (CID 805979) is N-phenyl-1,3-benzothiazole-2-carbothioamide.
What is the SMILES notation for N-phenyl-1,3-benzothiazole-2-carbothioamide?
The canonical SMILES for N-phenyl-1,3-benzothiazole-2-carbothioamide is S=C(Nc1ccccc1)c1nc2ccccc2s1.
What is the InChIKey of N-phenyl-1,3-benzothiazole-2-carbothioamide?
The InChIKey is ISLUDHJMZMYMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2S2/c17-13(15-10-6-2-1-3-7-10)14-16-11-8-4-5-9-12(11)18-14/h1-9H,(H,15,17).
What are the key properties of N-phenyl-1,3-benzothiazole-2-carbothioamide?
N-phenyl-1,3-benzothiazole-2-carbothioamide has a molecular weight of 270.38 g/mol, XLogP of 4.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-1,3-benzothiazole-2-carbothioamide is sourced from PubChem (CID 805979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).