N-[[2-(4-ethylphenyl)benzotriazol-5-yl]carbamothioyl]thiophene-2-carboxamide

C20H17N5OS2 — CID 1340943

IUPACN-[[2-(4-ethylphenyl)benzotriazol-5-yl]carbamothioyl]thiophene-2-carboxamide
SMILESCCc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4cccs4)cc3n2)cc1
InChIInChI=1S/C20H17N5OS2/c1-2-13-5-8-15(9-6-13)25-23-16-10-7-14(12-17(16)24-25)21-20(27)22-19(26)18-4-3-11-28-18/h3-12H,2H2,1H3,(H2,21,22,26,27)
InChIKeyOVKOCECZVJCRNM-UHFFFAOYSA-N
MW407.52 g/mol
LogP4.17
Rot. Bonds4

About N-[[2-(4-ethylphenyl)benzotriazol-5-yl]carbamothioyl]thiophene-2-carboxamide

N-[[2-(4-ethylphenyl)benzotriazol-5-yl]carbamothioyl]thiophene-2-carboxamide (PubChem CID 1340943) has the molecular formula C20H17N5OS2 and a molecular weight of 407.52 g/mol. Its IUPAC name is N-[[2-(4-ethylphenyl)benzotriazol-5-yl]carbamothioyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[2-(4-ethylphenyl)benzotriazol-5-yl]carbamothioyl]thiophene-2-carboxamide
PubChem CID1340943
Molecular FormulaC20H17N5OS2
Molecular Weight407.52 g/mol
Exact Mass407.09
IUPAC NameN-[[2-(4-ethylphenyl)benzotriazol-5-yl]carbamothioyl]thiophene-2-carboxamide
SMILESCCc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4cccs4)cc3n2)cc1
InChIInChI=1S/C20H17N5OS2/c1-2-13-5-8-15(9-6-13)25-23-16-10-7-14(12-17(16)24-25)21-20(27)22-19(26)18-4-3-11-28-18/h3-12H,2H2,1H3,(H2,21,22,26,27)
InChIKeyOVKOCECZVJCRNM-UHFFFAOYSA-N
XLogP4.17
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[[2-(4-ethylphenyl)benzotriazol-5-yl]carbamothioyl]thiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[2-(4-chlorophenyl)benzotriazol-5-yl]carbamothioyl]thiophene-2-carboxamide
CID 1341242
N-[2-(4-methoxyphenyl)benzotriazol-5-yl]thiophene-2-carboxamide
CID 1141365
N-[2-(4-ethylphenyl)benzotriazol-5-yl]pentanamide
CID 17219836
3-chloro-N-[2-(4-ethylphenyl)benzotriazol-5-yl]benzamide
CID 1333527
4-ethyl-N-[2-(4-fluorophenyl)benzotriazol-5-yl]benzamide
CID 17101782
4-chloro-N-[[2-(4-chlorophenyl)benzotriazol-5-yl]carbamothioyl]benzamide
CID 3521330
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[[2-(4-ethylphenyl)benzotriazol-5-yl]carbamothioyl]prop-2-enamide
CID 17315686
N-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-2-nitrobenzamide
CID 2289124
2-(2,4-dichlorophenoxy)-N-[[2-(4-ethylphenyl)benzotriazol-5-yl]carbamothioyl]propanamide
CID 5124956
3,5-dichloro-N-[2-(4-ethylphenyl)benzotriazol-5-yl]-2-methoxybenzamide
CID 17111009
2,3,5,6-tetrafluoro-N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-4-methoxybenzamide
CID 17115212
N-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-4-phenylmethoxybenzamide
CID 17314469

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-ethylphenyl)benzotriazol-5-yl]carbamothioyl]thiophene-2-carboxamide?
The IUPAC name of N-[[2-(4-ethylphenyl)benzotriazol-5-yl]carbamothioyl]thiophene-2-carboxamide (CID 1340943) is N-[[2-(4-ethylphenyl)benzotriazol-5-yl]carbamothioyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[[2-(4-ethylphenyl)benzotriazol-5-yl]carbamothioyl]thiophene-2-carboxamide?
The canonical SMILES for N-[[2-(4-ethylphenyl)benzotriazol-5-yl]carbamothioyl]thiophene-2-carboxamide is CCc1ccc(-n2nc3ccc(NC(=S)NC(=O)c4cccs4)cc3n2)cc1.
What is the InChIKey of N-[[2-(4-ethylphenyl)benzotriazol-5-yl]carbamothioyl]thiophene-2-carboxamide?
The InChIKey is OVKOCECZVJCRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5OS2/c1-2-13-5-8-15(9-6-13)25-23-16-10-7-14(12-17(16)24-25)21-20(27)22-19(26)18-4-3-11-28-18/h3-12H,2H2,1H3,(H2,21,22,26,27).
What are the key properties of N-[[2-(4-ethylphenyl)benzotriazol-5-yl]carbamothioyl]thiophene-2-carboxamide?
N-[[2-(4-ethylphenyl)benzotriazol-5-yl]carbamothioyl]thiophene-2-carboxamide has a molecular weight of 407.52 g/mol, XLogP of 4.17, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-ethylphenyl)benzotriazol-5-yl]carbamothioyl]thiophene-2-carboxamide is sourced from PubChem (CID 1340943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).