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

C23H20FN5O2S — CID 2283257

IUPACN-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)NC(=S)Nc2ccc3nn(-c4ccc(F)cc4)nc3c2)cc1
InChIInChI=1S/C23H20FN5O2S/c1-2-13-31-19-10-3-15(4-11-19)22(30)26-23(32)25-17-7-12-20-21(14-17)28-29(27-20)18-8-5-16(24)6-9-18/h3-12,14H,2,13H2,1H3,(H2,25,26,30,32)
InChIKeyGTGNTPVDEPTJBX-UHFFFAOYSA-N
MW449.51 g/mol
LogP4.48
Rot. Bonds6

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

N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-4-propoxybenzamide (PubChem CID 2283257) has the molecular formula C23H20FN5O2S and a molecular weight of 449.51 g/mol. Its IUPAC name is N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-4-propoxybenzamide.

Molecular Properties

Compound NameN-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-4-propoxybenzamide
PubChem CID2283257
Molecular FormulaC23H20FN5O2S
Molecular Weight449.51 g/mol
Exact Mass449.13
IUPAC NameN-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)NC(=S)Nc2ccc3nn(-c4ccc(F)cc4)nc3c2)cc1
InChIInChI=1S/C23H20FN5O2S/c1-2-13-31-19-10-3-15(4-11-19)22(30)26-23(32)25-17-7-12-20-21(14-17)28-29(27-20)18-8-5-16(24)6-9-18/h3-12,14H,2,13H2,1H3,(H2,25,26,30,32)
InChIKeyGTGNTPVDEPTJBX-UHFFFAOYSA-N
XLogP4.48
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 54.48
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

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-phenyl-5-benzotriazolyl)-2,3-dihydro-1,4-benzodioxin-6-carboxamide
CID 1364199
N-[2-(4-ethoxyphenyl)-2H-benzotriazol-5-yl]-2-phenylacetamide
CID 1372492
N-[2-(4-methoxyphenyl)-2H-1,2,3-benzotriazol-5-yl]-3-(3-methylbutoxy)benzamide
CID 15991055
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
2-fluoro-N-[2-(4-methoxyphenyl)-2H-benzotriazol-5-yl]benzamide
CID 1102697
Cambridge id 6012284
CID 1363285
N-(6-chloro-2-phenyl-2H-benzotriazol-5-yl)-4-(2-methylpropoxy)benzamide
CID 3900924

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-4-propoxybenzamide?
The IUPAC name of N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-4-propoxybenzamide (CID 2283257) is N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-4-propoxybenzamide.
What is the SMILES notation for N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-4-propoxybenzamide?
The canonical SMILES for N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-4-propoxybenzamide is CCCOc1ccc(C(=O)NC(=S)Nc2ccc3nn(-c4ccc(F)cc4)nc3c2)cc1.
What is the InChIKey of N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-4-propoxybenzamide?
The InChIKey is GTGNTPVDEPTJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5O2S/c1-2-13-31-19-10-3-15(4-11-19)22(30)26-23(32)25-17-7-12-20-21(14-17)28-29(27-20)18-8-5-16(24)6-9-18/h3-12,14H,2,13H2,1H3,(H2,25,26,30,32).
What are the key properties of N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-4-propoxybenzamide?
N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-4-propoxybenzamide has a molecular weight of 449.51 g/mol, XLogP of 4.48, 6 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-propoxybenzamide is sourced from PubChem (CID 2283257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).