N-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-2-methylbenzamide

C23H21N5O2S — CID 1139460

IUPACN-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-2-methylbenzamide
SMILESCOc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccccc4C)cc3n2)cc1
InChIInChI=1S/C23H21N5O2S/c1-14-6-4-5-7-18(14)22(29)25-23(31)24-19-13-21-20(12-15(19)2)26-28(27-21)16-8-10-17(30-3)11-9-16/h4-13H,1-3H3,(H2,24,25,29,31)
InChIKeyYMZDAFVPWMAGTO-UHFFFAOYSA-N
MW431.52 g/mol
LogP4.17
Rot. Bonds4

About N-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-2-methylbenzamide

N-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-2-methylbenzamide (PubChem CID 1139460) has the molecular formula C23H21N5O2S and a molecular weight of 431.52 g/mol. Its IUPAC name is N-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-2-methylbenzamide
PubChem CID1139460
Molecular FormulaC23H21N5O2S
Molecular Weight431.52 g/mol
Exact Mass431.14
IUPAC NameN-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-2-methylbenzamide
SMILESCOc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccccc4C)cc3n2)cc1
InChIInChI=1S/C23H21N5O2S/c1-14-6-4-5-7-18(14)22(29)25-23(31)24-19-13-21-20(12-15(19)2)26-28(27-21)16-8-10-17(30-3)11-9-16/h4-13H,1-3H3,(H2,24,25,29,31)
InChIKeyYMZDAFVPWMAGTO-UHFFFAOYSA-N
XLogP4.17
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-2-methylbenzamide?
The IUPAC name of N-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-2-methylbenzamide (CID 1139460) is N-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-2-methylbenzamide.
What is the SMILES notation for N-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-2-methylbenzamide?
The canonical SMILES for N-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-2-methylbenzamide is COc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccccc4C)cc3n2)cc1.
What is the InChIKey of N-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-2-methylbenzamide?
The InChIKey is YMZDAFVPWMAGTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O2S/c1-14-6-4-5-7-18(14)22(29)25-23(31)24-19-13-21-20(12-15(19)2)26-28(27-21)16-8-10-17(30-3)11-9-16/h4-13H,1-3H3,(H2,24,25,29,31).
What are the key properties of N-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-2-methylbenzamide?
N-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-2-methylbenzamide has a molecular weight of 431.52 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-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-2-methylbenzamide is sourced from PubChem (CID 1139460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).