N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-3,5-dimethoxybenzamide

C25H25N5O3S — CID 17115229

IUPACN-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-3,5-dimethoxybenzamide
SMILESCCc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4cc(OC)cc(OC)c4)cc3n2)cc1
InChIInChI=1S/C25H25N5O3S/c1-5-16-6-8-18(9-7-16)30-28-22-10-15(2)21(14-23(22)29-30)26-25(34)27-24(31)17-11-19(32-3)13-20(12-17)33-4/h6-14H,5H2,1-4H3,(H2,26,27,31,34)
InChIKeySXKGVWGQUDQVSA-UHFFFAOYSA-N
MW475.57 g/mol
LogP4.44
Rot. Bonds6

About N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-3,5-dimethoxybenzamide

N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-3,5-dimethoxybenzamide (PubChem CID 17115229) has the molecular formula C25H25N5O3S and a molecular weight of 475.57 g/mol. Its IUPAC name is N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-3,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-3,5-dimethoxybenzamide
PubChem CID17115229
Molecular FormulaC25H25N5O3S
Molecular Weight475.57 g/mol
Exact Mass475.17
IUPAC NameN-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-3,5-dimethoxybenzamide
SMILESCCc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4cc(OC)cc(OC)c4)cc3n2)cc1
InChIInChI=1S/C25H25N5O3S/c1-5-16-6-8-18(9-7-16)30-28-22-10-15(2)21(14-23(22)29-30)26-25(34)27-24(31)17-11-19(32-3)13-20(12-17)33-4/h6-14H,5H2,1-4H3,(H2,26,27,31,34)
InChIKeySXKGVWGQUDQVSA-UHFFFAOYSA-N
XLogP4.44
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 54.44
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-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-4-methylbenzamide
CID 22779110
3-chloro-N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
CID 17104671
4-ethyl-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]benzamide
CID 17018365
3-ethoxy-N-[[2-(4-ethoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
CID 1345438
2,4-dichloro-N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
CID 17115214
4-[(2R)-butan-2-yl]oxy-N-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
CID 27235798
4-methoxy-N-[[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]carbamothioyl]benzamide
CID 17104704
3,5-diethoxy-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]benzamide
CID 1365245
3-ethoxy-N-[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]benzamide
CID 17027188
N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-3-ethoxybenzamide
CID 3778009
3,5-dimethoxy-N-[[2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]benzamide
CID 1276112
4-butoxy-N-[[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
CID 17115316

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-3,5-dimethoxybenzamide?
The IUPAC name of N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-3,5-dimethoxybenzamide (CID 17115229) is N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-3,5-dimethoxybenzamide.
What is the SMILES notation for N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-3,5-dimethoxybenzamide?
The canonical SMILES for N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-3,5-dimethoxybenzamide is CCc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4cc(OC)cc(OC)c4)cc3n2)cc1.
What is the InChIKey of N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-3,5-dimethoxybenzamide?
The InChIKey is SXKGVWGQUDQVSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O3S/c1-5-16-6-8-18(9-7-16)30-28-22-10-15(2)21(14-23(22)29-30)26-25(34)27-24(31)17-11-19(32-3)13-20(12-17)33-4/h6-14H,5H2,1-4H3,(H2,26,27,31,34).
What are the key properties of N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-3,5-dimethoxybenzamide?
N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-3,5-dimethoxybenzamide has a molecular weight of 475.57 g/mol, XLogP of 4.44, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-3,5-dimethoxybenzamide is sourced from PubChem (CID 17115229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).