4-bromo-N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]benzamide

C20H13BrFN5OS — CID 1341445

IUPAC4-bromo-N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc2nn(-c3ccc(F)cc3)nc2c1)c1ccc(Br)cc1
InChIInChI=1S/C20H13BrFN5OS/c21-13-3-1-12(2-4-13)19(28)24-20(29)23-15-7-10-17-18(11-15)26-27(25-17)16-8-5-14(22)6-9-16/h1-11H,(H2,23,24,28,29)
InChIKeyWDCKVDNUHTYWKO-UHFFFAOYSA-N
MW470.33 g/mol
LogP4.45
Rot. Bonds3

About 4-bromo-N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]benzamide

4-bromo-N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]benzamide (PubChem CID 1341445) has the molecular formula C20H13BrFN5OS and a molecular weight of 470.33 g/mol. Its IUPAC name is 4-bromo-N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]benzamide
PubChem CID1341445
Molecular FormulaC20H13BrFN5OS
Molecular Weight470.33 g/mol
Exact Mass469.00
IUPAC Name4-bromo-N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc2nn(-c3ccc(F)cc3)nc2c1)c1ccc(Br)cc1
InChIInChI=1S/C20H13BrFN5OS/c21-13-3-1-12(2-4-13)19(28)24-20(29)23-15-7-10-17-18(11-15)26-27(25-17)16-8-5-14(22)6-9-16/h1-11H,(H2,23,24,28,29)
InChIKeyWDCKVDNUHTYWKO-UHFFFAOYSA-N
XLogP4.45
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.33
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[[2-(4-chlorophenyl)benzotriazol-5-yl]carbamothioyl]benzamide
CID 3521330
N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 5138065
2,3,5,6-tetrafluoro-N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-4-methoxybenzamide
CID 17115212
N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-2-methylpropanamide
CID 17100401
3-bromo-N-[2-(4-fluorophenyl)benzotriazol-5-yl]benzamide
CID 1362333
4-bromo-N-(2-phenylbenzotriazol-5-yl)benzamide
CID 3116199
N-[2-(4-fluorophenyl)benzotriazol-5-yl]-4-methoxybenzamide
CID 1363610
N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-2-methoxy-3-methylbenzamide
CID 2411846
4-ethyl-N-[2-(4-fluorophenyl)benzotriazol-5-yl]benzamide
CID 17101782
3,5-dimethoxy-N-[[2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]benzamide
CID 1276112
N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-2-phenoxyacetamide
CID 1209257
N-[2-(4-fluorophenyl)benzotriazol-5-yl]-3,4-dimethoxybenzamide
CID 5035579

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]benzamide?
The IUPAC name of 4-bromo-N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]benzamide (CID 1341445) is 4-bromo-N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]benzamide.
What is the SMILES notation for 4-bromo-N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]benzamide?
The canonical SMILES for 4-bromo-N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]benzamide is O=C(NC(=S)Nc1ccc2nn(-c3ccc(F)cc3)nc2c1)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]benzamide?
The InChIKey is WDCKVDNUHTYWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrFN5OS/c21-13-3-1-12(2-4-13)19(28)24-20(29)23-15-7-10-17-18(11-15)26-27(25-17)16-8-5-14(22)6-9-16/h1-11H,(H2,23,24,28,29).
What are the key properties of 4-bromo-N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]benzamide?
4-bromo-N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]benzamide has a molecular weight of 470.33 g/mol, XLogP of 4.45, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]benzamide is sourced from PubChem (CID 1341445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).