N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamothioyl)benzamide

C15H15N3OS2 — CID 805934

IUPACN-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamothioyl)benzamide
SMILESO=C(NC(=S)Nc1nc2c(s1)CCCC2)c1ccccc1
InChIInChI=1S/C15H15N3OS2/c19-13(10-6-2-1-3-7-10)17-14(20)18-15-16-11-8-4-5-9-12(11)21-15/h1-3,6-7H,4-5,8-9H2,(H2,16,17,18,19,20)
InChIKeyXQMHZQZPBXQXIF-UHFFFAOYSA-N
MW317.44 g/mol
LogP3.15
Rot. Bonds2

About N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamothioyl)benzamide

N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamothioyl)benzamide (PubChem CID 805934) has the molecular formula C15H15N3OS2 and a molecular weight of 317.44 g/mol. Its IUPAC name is N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamothioyl)benzamide.

Molecular Properties

Compound NameN-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamothioyl)benzamide
PubChem CID805934
Molecular FormulaC15H15N3OS2
Molecular Weight317.44 g/mol
Exact Mass317.07
IUPAC NameN-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamothioyl)benzamide
SMILESO=C(NC(=S)Nc1nc2c(s1)CCCC2)c1ccccc1
InChIInChI=1S/C15H15N3OS2/c19-13(10-6-2-1-3-7-10)17-14(20)18-15-16-11-8-4-5-9-12(11)21-15/h1-3,6-7H,4-5,8-9H2,(H2,16,17,18,19,20)
InChIKeyXQMHZQZPBXQXIF-UHFFFAOYSA-N
XLogP3.15
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamothioyl)benzamide?
The IUPAC name of N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamothioyl)benzamide (CID 805934) is N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamothioyl)benzamide.
What is the SMILES notation for N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamothioyl)benzamide?
The canonical SMILES for N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamothioyl)benzamide is O=C(NC(=S)Nc1nc2c(s1)CCCC2)c1ccccc1.
What is the InChIKey of N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamothioyl)benzamide?
The InChIKey is XQMHZQZPBXQXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3OS2/c19-13(10-6-2-1-3-7-10)17-14(20)18-15-16-11-8-4-5-9-12(11)21-15/h1-3,6-7H,4-5,8-9H2,(H2,16,17,18,19,20).
What are the key properties of N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamothioyl)benzamide?
N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamothioyl)benzamide has a molecular weight of 317.44 g/mol, XLogP of 3.15, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamothioyl)benzamide is sourced from PubChem (CID 805934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).