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

C19H23N3OS2 — CID 2410811

IUPAC4-tert-butyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamothioyl)benzamide
SMILESCC(C)(C)c1ccc(C(=O)NC(=S)Nc2nc3c(s2)CCCC3)cc1
InChIInChI=1S/C19H23N3OS2/c1-19(2,3)13-10-8-12(9-11-13)16(23)21-17(24)22-18-20-14-6-4-5-7-15(14)25-18/h8-11H,4-7H2,1-3H3,(H2,20,21,22,23,24)
InChIKeyNRCOVFCHCPUKBE-UHFFFAOYSA-N
MW373.55 g/mol
LogP4.45
Rot. Bonds2

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

4-tert-butyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamothioyl)benzamide (PubChem CID 2410811) has the molecular formula C19H23N3OS2 and a molecular weight of 373.55 g/mol. Its IUPAC name is 4-tert-butyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamothioyl)benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamothioyl)benzamide
PubChem CID2410811
Molecular FormulaC19H23N3OS2
Molecular Weight373.55 g/mol
Exact Mass373.13
IUPAC Name4-tert-butyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamothioyl)benzamide
SMILESCC(C)(C)c1ccc(C(=O)NC(=S)Nc2nc3c(s2)CCCC3)cc1
InChIInChI=1S/C19H23N3OS2/c1-19(2,3)13-10-8-12(9-11-13)16(23)21-17(24)22-18-20-14-6-4-5-7-15(14)25-18/h8-11H,4-7H2,1-3H3,(H2,20,21,22,23,24)
InChIKeyNRCOVFCHCPUKBE-UHFFFAOYSA-N
XLogP4.45
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.55
LogP ≤ 54.45
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 4-tert-butyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamothioyl)benzamide?
The IUPAC name of 4-tert-butyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamothioyl)benzamide (CID 2410811) is 4-tert-butyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamothioyl)benzamide.
What is the SMILES notation for 4-tert-butyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamothioyl)benzamide?
The canonical SMILES for 4-tert-butyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamothioyl)benzamide is CC(C)(C)c1ccc(C(=O)NC(=S)Nc2nc3c(s2)CCCC3)cc1.
What is the InChIKey of 4-tert-butyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamothioyl)benzamide?
The InChIKey is NRCOVFCHCPUKBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3OS2/c1-19(2,3)13-10-8-12(9-11-13)16(23)21-17(24)22-18-20-14-6-4-5-7-15(14)25-18/h8-11H,4-7H2,1-3H3,(H2,20,21,22,23,24).
What are the key properties of 4-tert-butyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamothioyl)benzamide?
4-tert-butyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamothioyl)benzamide has a molecular weight of 373.55 g/mol, XLogP of 4.45, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamothioyl)benzamide is sourced from PubChem (CID 2410811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).