N-[(6-chloro-2-phenylbenzotriazol-5-yl)carbamothioyl]-3-fluorobenzamide

C20H13ClFN5OS — CID 3782798

IUPACN-[(6-chloro-2-phenylbenzotriazol-5-yl)carbamothioyl]-3-fluorobenzamide
SMILESO=C(NC(=S)Nc1cc2nn(-c3ccccc3)nc2cc1Cl)c1cccc(F)c1
InChIInChI=1S/C20H13ClFN5OS/c21-15-10-17-18(26-27(25-17)14-7-2-1-3-8-14)11-16(15)23-20(29)24-19(28)12-5-4-6-13(22)9-12/h1-11H,(H2,23,24,28,29)
InChIKeyXSCLQHZIXPLMLQ-UHFFFAOYSA-N
MW425.88 g/mol
LogP4.34
Rot. Bonds3

About N-[(6-chloro-2-phenylbenzotriazol-5-yl)carbamothioyl]-3-fluorobenzamide

N-[(6-chloro-2-phenylbenzotriazol-5-yl)carbamothioyl]-3-fluorobenzamide (PubChem CID 3782798) has the molecular formula C20H13ClFN5OS and a molecular weight of 425.88 g/mol. Its IUPAC name is N-[(6-chloro-2-phenylbenzotriazol-5-yl)carbamothioyl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[(6-chloro-2-phenylbenzotriazol-5-yl)carbamothioyl]-3-fluorobenzamide
PubChem CID3782798
Molecular FormulaC20H13ClFN5OS
Molecular Weight425.88 g/mol
Exact Mass425.05
IUPAC NameN-[(6-chloro-2-phenylbenzotriazol-5-yl)carbamothioyl]-3-fluorobenzamide
SMILESO=C(NC(=S)Nc1cc2nn(-c3ccccc3)nc2cc1Cl)c1cccc(F)c1
InChIInChI=1S/C20H13ClFN5OS/c21-15-10-17-18(26-27(25-17)14-7-2-1-3-8-14)11-16(15)23-20(29)24-19(28)12-5-4-6-13(22)9-12/h1-11H,(H2,23,24,28,29)
InChIKeyXSCLQHZIXPLMLQ-UHFFFAOYSA-N
XLogP4.34
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.88
LogP ≤ 54.34
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

N-[(6-chloro-2-phenylbenzotriazol-5-yl)carbamothioyl]-4-iodobenzamide
CID 17316941
N-[[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]carbamothioyl]-3-fluorobenzamide
CID 3285165
N-[(6-chloro-2-phenylbenzotriazol-5-yl)carbamothioyl]-4-ethoxybenzamide
CID 4503742
5-chloro-N-[(6-chloro-2-phenylbenzotriazol-5-yl)carbamothioyl]naphthalene-1-carboxamide
CID 4503555
N-[(6-chloro-2-phenylbenzotriazol-5-yl)carbamothioyl]-3-phenylprop-2-enamide
CID 3833174
N-[[6-chloro-2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 1016675
3-chloro-N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
CID 17104671
N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-3-fluorobenzamide
CID 4032588
N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-3-fluorobenzamide
CID 17099498
3-fluoro-N-(naphthalen-1-ylcarbamothioyl)benzamide
CID 881399
3-fluoro-N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]benzamide
CID 17162617
3-fluoro-N-[(4-phenylphenyl)carbamothioyl]benzamide
CID 87472404

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-2-phenylbenzotriazol-5-yl)carbamothioyl]-3-fluorobenzamide?
The IUPAC name of N-[(6-chloro-2-phenylbenzotriazol-5-yl)carbamothioyl]-3-fluorobenzamide (CID 3782798) is N-[(6-chloro-2-phenylbenzotriazol-5-yl)carbamothioyl]-3-fluorobenzamide.
What is the SMILES notation for N-[(6-chloro-2-phenylbenzotriazol-5-yl)carbamothioyl]-3-fluorobenzamide?
The canonical SMILES for N-[(6-chloro-2-phenylbenzotriazol-5-yl)carbamothioyl]-3-fluorobenzamide is O=C(NC(=S)Nc1cc2nn(-c3ccccc3)nc2cc1Cl)c1cccc(F)c1.
What is the InChIKey of N-[(6-chloro-2-phenylbenzotriazol-5-yl)carbamothioyl]-3-fluorobenzamide?
The InChIKey is XSCLQHZIXPLMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClFN5OS/c21-15-10-17-18(26-27(25-17)14-7-2-1-3-8-14)11-16(15)23-20(29)24-19(28)12-5-4-6-13(22)9-12/h1-11H,(H2,23,24,28,29).
What are the key properties of N-[(6-chloro-2-phenylbenzotriazol-5-yl)carbamothioyl]-3-fluorobenzamide?
N-[(6-chloro-2-phenylbenzotriazol-5-yl)carbamothioyl]-3-fluorobenzamide has a molecular weight of 425.88 g/mol, XLogP of 4.34, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-2-phenylbenzotriazol-5-yl)carbamothioyl]-3-fluorobenzamide is sourced from PubChem (CID 3782798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).