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

C17H16FN5OS — CID 17100401

IUPACN-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-2-methylpropanamide
SMILESCC(C)C(=O)NC(=S)Nc1ccc2nn(-c3ccc(F)cc3)nc2c1
InChIInChI=1S/C17H16FN5OS/c1-10(2)16(24)20-17(25)19-12-5-8-14-15(9-12)22-23(21-14)13-6-3-11(18)4-7-13/h3-10H,1-2H3,(H2,19,20,24,25)
InChIKeyYZAJSZGPUMMBHT-UHFFFAOYSA-N
MW357.41 g/mol
LogP3.03
Rot. Bonds3

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

N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-2-methylpropanamide (PubChem CID 17100401) has the molecular formula C17H16FN5OS and a molecular weight of 357.41 g/mol. Its IUPAC name is N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-2-methylpropanamide
PubChem CID17100401
Molecular FormulaC17H16FN5OS
Molecular Weight357.41 g/mol
Exact Mass357.11
IUPAC NameN-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-2-methylpropanamide
SMILESCC(C)C(=O)NC(=S)Nc1ccc2nn(-c3ccc(F)cc3)nc2c1
InChIInChI=1S/C17H16FN5OS/c1-10(2)16(24)20-17(25)19-12-5-8-14-15(9-12)22-23(21-14)13-6-3-11(18)4-7-13/h3-10H,1-2H3,(H2,19,20,24,25)
InChIKeyYZAJSZGPUMMBHT-UHFFFAOYSA-N
XLogP3.03
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 53.03
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

2-methyl-N-[[2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]propanamide
CID 17099668
2,3,5,6-tetrafluoro-N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-4-methoxybenzamide
CID 17115212
4-bromo-N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]benzamide
CID 1341445
N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-2-methoxy-3-methylbenzamide
CID 2411846
N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 5138065
N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-2-phenoxyacetamide
CID 1209257
(2S)-2-(2,4-dichlorophenoxy)-N-[2-(4-fluorophenyl)benzotriazol-5-yl]propanamide
CID 29093871
N-[2-(4-fluorophenyl)benzotriazol-5-yl]cyclopentanecarboxamide
CID 163367302
N-[2-(4-fluorophenyl)benzotriazol-5-yl]-4-methoxybenzamide
CID 1363610
4-chloro-N-[[2-(4-chlorophenyl)benzotriazol-5-yl]carbamothioyl]benzamide
CID 3521330
2-(2,4-dichlorophenoxy)-N-[[2-(4-ethylphenyl)benzotriazol-5-yl]carbamothioyl]propanamide
CID 5124956
N-[2-(4-fluorophenyl)benzotriazol-5-yl]-3,4-dimethoxybenzamide
CID 5035579

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-2-methylpropanamide?
The IUPAC name of N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-2-methylpropanamide (CID 17100401) is N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-2-methylpropanamide.
What is the SMILES notation for N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-2-methylpropanamide?
The canonical SMILES for N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-2-methylpropanamide is CC(C)C(=O)NC(=S)Nc1ccc2nn(-c3ccc(F)cc3)nc2c1.
What is the InChIKey of N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-2-methylpropanamide?
The InChIKey is YZAJSZGPUMMBHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN5OS/c1-10(2)16(24)20-17(25)19-12-5-8-14-15(9-12)22-23(21-14)13-6-3-11(18)4-7-13/h3-10H,1-2H3,(H2,19,20,24,25).
What are the key properties of N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-2-methylpropanamide?
N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-2-methylpropanamide has a molecular weight of 357.41 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-2-methylpropanamide is sourced from PubChem (CID 17100401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).