4-butoxy-N-[[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide

C25H24FN5O2S — CID 17115316

IUPAC4-butoxy-N-[[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
SMILESCCCCOc1ccc(C(=O)NC(=S)Nc2cc3nn(-c4ccc(F)cc4)nc3cc2C)cc1
InChIInChI=1S/C25H24FN5O2S/c1-3-4-13-33-20-11-5-17(6-12-20)24(32)28-25(34)27-21-15-23-22(14-16(21)2)29-31(30-23)19-9-7-18(26)8-10-19/h5-12,14-15H,3-4,13H2,1-2H3,(H2,27,28,32,34)
InChIKeyQFSQKMJHISXWRA-UHFFFAOYSA-N
MW477.57 g/mol
LogP5.17
Rot. Bonds7

About 4-butoxy-N-[[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide

4-butoxy-N-[[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide (PubChem CID 17115316) has the molecular formula C25H24FN5O2S and a molecular weight of 477.57 g/mol. Its IUPAC name is 4-butoxy-N-[[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-butoxy-N-[[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
PubChem CID17115316
Molecular FormulaC25H24FN5O2S
Molecular Weight477.57 g/mol
Exact Mass477.16
IUPAC Name4-butoxy-N-[[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
SMILESCCCCOc1ccc(C(=O)NC(=S)Nc2cc3nn(-c4ccc(F)cc4)nc3cc2C)cc1
InChIInChI=1S/C25H24FN5O2S/c1-3-4-13-33-20-11-5-17(6-12-20)24(32)28-25(34)27-21-15-23-22(14-16(21)2)29-31(30-23)19-9-7-18(26)8-10-19/h5-12,14-15H,3-4,13H2,1-2H3,(H2,27,28,32,34)
InChIKeyQFSQKMJHISXWRA-UHFFFAOYSA-N
XLogP5.17
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.57
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-ethoxy-N-[[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
CID 1345438
4-[(2R)-butan-2-yl]oxy-N-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
CID 27235798
N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-4-methylbenzamide
CID 22779110
N-[[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]pyridine-3-carboxamide
CID 1324228
4-methoxy-N-[[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]carbamothioyl]benzamide
CID 17104704
N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-3,5-dimethoxybenzamide
CID 17115229
4-[(2R)-butan-2-yl]oxy-N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]benzamide
CID 29094050
3-butoxy-N-[[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
CID 17316841
N-[(6-chloro-2-phenylbenzotriazol-5-yl)carbamothioyl]-4-ethoxybenzamide
CID 4503742
N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
CID 23095228
4-[(4-butoxybenzoyl)carbamothioylamino]-3-methylbenzoic acid
CID 28687969
N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-3-ethoxybenzamide
CID 3778009

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-[[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide?
The IUPAC name of 4-butoxy-N-[[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide (CID 17115316) is 4-butoxy-N-[[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide.
What is the SMILES notation for 4-butoxy-N-[[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide?
The canonical SMILES for 4-butoxy-N-[[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide is CCCCOc1ccc(C(=O)NC(=S)Nc2cc3nn(-c4ccc(F)cc4)nc3cc2C)cc1.
What is the InChIKey of 4-butoxy-N-[[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide?
The InChIKey is QFSQKMJHISXWRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O2S/c1-3-4-13-33-20-11-5-17(6-12-20)24(32)28-25(34)27-21-15-23-22(14-16(21)2)29-31(30-23)19-9-7-18(26)8-10-19/h5-12,14-15H,3-4,13H2,1-2H3,(H2,27,28,32,34).
What are the key properties of 4-butoxy-N-[[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide?
4-butoxy-N-[[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide has a molecular weight of 477.57 g/mol, XLogP of 5.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-[[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide is sourced from PubChem (CID 17115316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).