4-bromo-2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)benzenecarbothioamide

C14H14BrN3S — CID 114903605

IUPAC4-bromo-2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)benzenecarbothioamide
SMILESNC(=S)c1ccc(Br)cc1-n1cnc2c1CCCC2
InChIInChI=1S/C14H14BrN3S/c15-9-5-6-10(14(16)19)13(7-9)18-8-17-11-3-1-2-4-12(11)18/h5-8H,1-4H2,(H2,16,19)
InChIKeyOPXZVMJSGPRIQN-UHFFFAOYSA-N
MW336.26 g/mol
LogP3.15
Rot. Bonds2

About 4-bromo-2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)benzenecarbothioamide

4-bromo-2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)benzenecarbothioamide (PubChem CID 114903605) has the molecular formula C14H14BrN3S and a molecular weight of 336.26 g/mol. Its IUPAC name is 4-bromo-2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)benzenecarbothioamide.

Molecular Properties

Compound Name4-bromo-2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)benzenecarbothioamide
PubChem CID114903605
Molecular FormulaC14H14BrN3S
Molecular Weight336.26 g/mol
Exact Mass335.01
IUPAC Name4-bromo-2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)benzenecarbothioamide
SMILESNC(=S)c1ccc(Br)cc1-n1cnc2c1CCCC2
InChIInChI=1S/C14H14BrN3S/c15-9-5-6-10(14(16)19)13(7-9)18-8-17-11-3-1-2-4-12(11)18/h5-8H,1-4H2,(H2,16,19)
InChIKeyOPXZVMJSGPRIQN-UHFFFAOYSA-N
XLogP3.15
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.26
LogP ≤ 53.15
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 4-bromo-2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)benzenecarbothioamide?
The IUPAC name of 4-bromo-2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)benzenecarbothioamide (CID 114903605) is 4-bromo-2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)benzenecarbothioamide.
What is the SMILES notation for 4-bromo-2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)benzenecarbothioamide?
The canonical SMILES for 4-bromo-2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)benzenecarbothioamide is NC(=S)c1ccc(Br)cc1-n1cnc2c1CCCC2.
What is the InChIKey of 4-bromo-2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)benzenecarbothioamide?
The InChIKey is OPXZVMJSGPRIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3S/c15-9-5-6-10(14(16)19)13(7-9)18-8-17-11-3-1-2-4-12(11)18/h5-8H,1-4H2,(H2,16,19).
What are the key properties of 4-bromo-2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)benzenecarbothioamide?
4-bromo-2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)benzenecarbothioamide has a molecular weight of 336.26 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)benzenecarbothioamide is sourced from PubChem (CID 114903605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).