N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-1,3-benzodioxole-5-carboxamide

C21H14FN5O3S — CID 5138065

IUPACN-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NC(=S)Nc1ccc2nn(-c3ccc(F)cc3)nc2c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H14FN5O3S/c22-13-2-5-15(6-3-13)27-25-16-7-4-14(10-17(16)26-27)23-21(31)24-20(28)12-1-8-18-19(9-12)30-11-29-18/h1-10H,11H2,(H2,23,24,28,31)
InChIKeyCGWKGSYXEMMVSS-UHFFFAOYSA-N
MW435.44 g/mol
LogP3.42
Rot. Bonds3

About N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-1,3-benzodioxole-5-carboxamide

N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 5138065) has the molecular formula C21H14FN5O3S and a molecular weight of 435.44 g/mol. Its IUPAC name is N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
PubChem CID5138065
Molecular FormulaC21H14FN5O3S
Molecular Weight435.44 g/mol
Exact Mass435.08
IUPAC NameN-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NC(=S)Nc1ccc2nn(-c3ccc(F)cc3)nc2c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H14FN5O3S/c22-13-2-5-15(6-3-13)27-25-16-7-4-14(10-17(16)26-27)23-21(31)24-20(28)12-1-8-18-19(9-12)30-11-29-18/h1-10H,11H2,(H2,23,24,28,31)
InChIKeyCGWKGSYXEMMVSS-UHFFFAOYSA-N
XLogP3.42
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.44
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 3300425
4-bromo-N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]benzamide
CID 1341445
4-chloro-N-[[2-(4-chlorophenyl)benzotriazol-5-yl]carbamothioyl]benzamide
CID 3521330
2,3,5,6-tetrafluoro-N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-4-methoxybenzamide
CID 17115212
N-[2-(4-ethoxyphenyl)benzotriazol-5-yl]-1,3-benzodioxole-5-carboxamide
CID 3886890
N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 3994268
N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-2-methoxy-3-methylbenzamide
CID 2411846
N-[[4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 3954517
N-[(4-fluoro-3-nitrophenyl)carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 4030759
N-[2-(4-fluorophenyl)benzotriazol-5-yl]-3,4-dimethoxybenzamide
CID 5035579
N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 2214958
3-bromo-N-[2-(4-fluorophenyl)benzotriazol-5-yl]benzamide
CID 1362333

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-1,3-benzodioxole-5-carboxamide (CID 5138065) is N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-1,3-benzodioxole-5-carboxamide is O=C(NC(=S)Nc1ccc2nn(-c3ccc(F)cc3)nc2c1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is CGWKGSYXEMMVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14FN5O3S/c22-13-2-5-15(6-3-13)27-25-16-7-4-14(10-17(16)26-27)23-21(31)24-20(28)12-1-8-18-19(9-12)30-11-29-18/h1-10H,11H2,(H2,23,24,28,31).
What are the key properties of N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-1,3-benzodioxole-5-carboxamide?
N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 435.44 g/mol, XLogP of 3.42, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 5138065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).