N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-2-methoxybenzamide

C23H20ClN5O3S — CID 1344053

IUPACN-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-2-methoxybenzamide
SMILESCOc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccccc4OC)cc3n2)cc1Cl
InChIInChI=1S/C23H20ClN5O3S/c1-13-10-18-19(28-29(27-18)14-8-9-21(32-3)16(24)11-14)12-17(13)25-23(33)26-22(30)15-6-4-5-7-20(15)31-2/h4-12H,1-3H3,(H2,25,26,30,33)
InChIKeyJVJRXLMRDQXYON-UHFFFAOYSA-N
MW481.97 g/mol
LogP4.53
Rot. Bonds5

About N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-2-methoxybenzamide

N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-2-methoxybenzamide (PubChem CID 1344053) has the molecular formula C23H20ClN5O3S and a molecular weight of 481.97 g/mol. Its IUPAC name is N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-2-methoxybenzamide
PubChem CID1344053
Molecular FormulaC23H20ClN5O3S
Molecular Weight481.97 g/mol
Exact Mass481.10
IUPAC NameN-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-2-methoxybenzamide
SMILESCOc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccccc4OC)cc3n2)cc1Cl
InChIInChI=1S/C23H20ClN5O3S/c1-13-10-18-19(28-29(27-18)14-8-9-21(32-3)16(24)11-14)12-17(13)25-23(33)26-22(30)15-6-4-5-7-20(15)31-2/h4-12H,1-3H3,(H2,25,26,30,33)
InChIKeyJVJRXLMRDQXYON-UHFFFAOYSA-N
XLogP4.53
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.97
LogP ≤ 54.53
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-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-2-(2-methylphenoxy)acetamide
CID 23961305
N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-2-(2-chloro-4-methylphenoxy)acetamide
CID 23992403
N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide
CID 17315299
N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-2-(4-methoxyphenoxy)acetamide
CID 23960748
N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-2-(3-methylphenoxy)acetamide
CID 1334038
3,6-dichloro-N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 3965646
2-(4-chloro-3,5-dimethylphenoxy)-N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]acetamide
CID 23821651
N-[[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]carbamothioyl]-2-iodobenzamide
CID 1016818
N-[[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]carbamothioyl]-2-methoxybenzamide
CID 4988716
5-bromo-2-methoxy-N-[[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]carbamothioyl]benzamide
CID 17316758
2-bromo-N-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
CID 1336213
N-[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-3-phenylprop-2-enamide
CID 1277229

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-2-methoxybenzamide?
The IUPAC name of N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-2-methoxybenzamide (CID 1344053) is N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-2-methoxybenzamide.
What is the SMILES notation for N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-2-methoxybenzamide?
The canonical SMILES for N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-2-methoxybenzamide is COc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccccc4OC)cc3n2)cc1Cl.
What is the InChIKey of N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-2-methoxybenzamide?
The InChIKey is JVJRXLMRDQXYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN5O3S/c1-13-10-18-19(28-29(27-18)14-8-9-21(32-3)16(24)11-14)12-17(13)25-23(33)26-22(30)15-6-4-5-7-20(15)31-2/h4-12H,1-3H3,(H2,25,26,30,33).
What are the key properties of N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-2-methoxybenzamide?
N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-2-methoxybenzamide has a molecular weight of 481.97 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-2-methoxybenzamide is sourced from PubChem (CID 1344053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).