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

C21H16FN5O2S — CID 1335738

IUPACN-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2ccc3nn(-c4ccc(F)cc4)nc3c2)cc1
InChIInChI=1S/C21H16FN5O2S/c1-29-17-9-2-13(3-10-17)20(28)24-21(30)23-15-6-11-18-19(12-15)26-27(25-18)16-7-4-14(22)5-8-16/h2-12H,1H3,(H2,23,24,28,30)
InChIKeyNLMQIRQGPAJQLQ-UHFFFAOYSA-N
MW421.46 g/mol
LogP3.69
Rot. Bonds4

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

N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-4-methoxybenzamide (PubChem CID 1335738) has the molecular formula C21H16FN5O2S and a molecular weight of 421.46 g/mol. Its IUPAC name is N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-4-methoxybenzamide
PubChem CID1335738
Molecular FormulaC21H16FN5O2S
Molecular Weight421.46 g/mol
Exact Mass421.10
IUPAC NameN-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2ccc3nn(-c4ccc(F)cc4)nc3c2)cc1
InChIInChI=1S/C21H16FN5O2S/c1-29-17-9-2-13(3-10-17)20(28)24-21(30)23-15-6-11-18-19(12-15)26-27(25-18)16-7-4-14(22)5-8-16/h2-12H,1H3,(H2,23,24,28,30)
InChIKeyNLMQIRQGPAJQLQ-UHFFFAOYSA-N
XLogP3.69
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-fluorophenyl)benzotriazol-5-yl]-3,4,5-trimethoxybenzamide
CID 1123637
1-[2-(4-Methoxy-phenyl)-6-methyl-2H-benzotriazol-5-yl]-3-(2-methyl-benzoyl)-thiourea
CID 1139460
(E)-3-(furan-2-yl)-N-[[2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]prop-2-enamide
CID 1343565
(2E)-3-(furan-2-yl)-N-{[6-methyl-2-(4-methylphenyl)-2H-benzotriazol-5-yl]carbamothioyl}prop-2-enamide
CID 1343704
N-[2-(4-ethylphenyl)-6-methyl-2H-benzotriazol-5-yl]-4-propoxybenzamide
CID 4552294
N-[2-(4-fluorophenyl)-6-methyl-2H-1,2,3-benzotriazol-5-yl]-4-isopropoxybenzamide
CID 15987532
N-[2-(4-ethoxyphenyl)-2H-1,2,3-benzotriazol-5-yl]-2-fluorobenzamide
CID 1216139
N-[2-(4-fluorophenyl)-2H-benzotriazol-5-yl]-4-methoxy-3-nitrobenzamide
CID 1363707
2-fluoro-N-[2-(4-methoxyphenyl)-2H-benzotriazol-5-yl]benzamide
CID 1102697
2-fluoro-N-[2-(4-methoxyphenyl)-6-methyl-2H-1,2,3-benzotriazol-5-yl]benzamide
CID 2269265
N-[2-(4-fluorophenyl)-2H-benzotriazol-5-yl]-3,4-dimethoxybenzamide
CID 5035579
N-[2-(4-ethoxyphenyl)-2H-1,2,3-benzotriazol-5-yl]-3-fluorobenzamide
CID 15987521

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-4-methoxybenzamide?
The IUPAC name of N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-4-methoxybenzamide (CID 1335738) is N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-4-methoxybenzamide.
What is the SMILES notation for N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-4-methoxybenzamide?
The canonical SMILES for N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-4-methoxybenzamide is COc1ccc(C(=O)NC(=S)Nc2ccc3nn(-c4ccc(F)cc4)nc3c2)cc1.
What is the InChIKey of N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-4-methoxybenzamide?
The InChIKey is NLMQIRQGPAJQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN5O2S/c1-29-17-9-2-13(3-10-17)20(28)24-21(30)23-15-6-11-18-19(12-15)26-27(25-18)16-7-4-14(22)5-8-16/h2-12H,1H3,(H2,23,24,28,30).
What are the key properties of N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-4-methoxybenzamide?
N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-4-methoxybenzamide has a molecular weight of 421.46 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-4-methoxybenzamide is sourced from PubChem (CID 1335738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).