N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-3-methylbutanamide

C18H18FN5OS — CID 1048100

IUPACN-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-3-methylbutanamide
SMILESCC(C)CC(=O)NC(=S)Nc1ccc2nn(-c3ccc(F)cc3)nc2c1
InChIInChI=1S/C18H18FN5OS/c1-11(2)9-17(25)21-18(26)20-13-5-8-15-16(10-13)23-24(22-15)14-6-3-12(19)4-7-14/h3-8,10-11H,9H2,1-2H3,(H2,20,21,25,26)
InChIKeyAIAVRIYEFGCRLM-UHFFFAOYSA-N
MW371.44 g/mol
LogP3.42
Rot. Bonds4

About N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-3-methylbutanamide

N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-3-methylbutanamide (PubChem CID 1048100) has the molecular formula C18H18FN5OS and a molecular weight of 371.44 g/mol. Its IUPAC name is N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-3-methylbutanamide
PubChem CID1048100
Molecular FormulaC18H18FN5OS
Molecular Weight371.44 g/mol
Exact Mass371.12
IUPAC NameN-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-3-methylbutanamide
SMILESCC(C)CC(=O)NC(=S)Nc1ccc2nn(-c3ccc(F)cc3)nc2c1
InChIInChI=1S/C18H18FN5OS/c1-11(2)9-17(25)21-18(26)20-13-5-8-15-16(10-13)23-24(22-15)14-6-3-12(19)4-7-14/h3-8,10-11H,9H2,1-2H3,(H2,20,21,25,26)
InChIKeyAIAVRIYEFGCRLM-UHFFFAOYSA-N
XLogP3.42
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-3-methylbutanamide?
The IUPAC name of N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-3-methylbutanamide (CID 1048100) is N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-3-methylbutanamide.
What is the SMILES notation for N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-3-methylbutanamide?
The canonical SMILES for N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-3-methylbutanamide is CC(C)CC(=O)NC(=S)Nc1ccc2nn(-c3ccc(F)cc3)nc2c1.
What is the InChIKey of N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-3-methylbutanamide?
The InChIKey is AIAVRIYEFGCRLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN5OS/c1-11(2)9-17(25)21-18(26)20-13-5-8-15-16(10-13)23-24(22-15)14-6-3-12(19)4-7-14/h3-8,10-11H,9H2,1-2H3,(H2,20,21,25,26).
What are the key properties of N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-3-methylbutanamide?
N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-3-methylbutanamide has a molecular weight of 371.44 g/mol, XLogP of 3.42, 4 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]-3-methylbutanamide is sourced from PubChem (CID 1048100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).