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

C24H22ClN5O4S — CID 23960748

IUPACN-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-2-(4-methoxyphenoxy)acetamide
SMILESCOc1ccc(OCC(=O)NC(=S)Nc2cc3nn(-c4ccc(OC)c(Cl)c4)nc3cc2C)cc1
InChIInChI=1S/C24H22ClN5O4S/c1-14-10-20-21(29-30(28-20)15-4-9-22(33-3)18(25)11-15)12-19(14)26-24(35)27-23(31)13-34-17-7-5-16(32-2)6-8-17/h4-12H,13H2,1-3H3,(H2,26,27,31,35)
InChIKeyRCPSWQHXBVPZGE-UHFFFAOYSA-N
MW511.99 g/mol
LogP4.29
Rot. Bonds7

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

N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-2-(4-methoxyphenoxy)acetamide (PubChem CID 23960748) has the molecular formula C24H22ClN5O4S and a molecular weight of 511.99 g/mol. Its IUPAC name is N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-2-(4-methoxyphenoxy)acetamide.

Molecular Properties

Compound NameN-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-2-(4-methoxyphenoxy)acetamide
PubChem CID23960748
Molecular FormulaC24H22ClN5O4S
Molecular Weight511.99 g/mol
Exact Mass511.11
IUPAC NameN-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-2-(4-methoxyphenoxy)acetamide
SMILESCOc1ccc(OCC(=O)NC(=S)Nc2cc3nn(-c4ccc(OC)c(Cl)c4)nc3cc2C)cc1
InChIInChI=1S/C24H22ClN5O4S/c1-14-10-20-21(29-30(28-20)15-4-9-22(33-3)18(25)11-15)12-19(14)26-24(35)27-23(31)13-34-17-7-5-16(32-2)6-8-17/h4-12H,13H2,1-3H3,(H2,26,27,31,35)
InChIKeyRCPSWQHXBVPZGE-UHFFFAOYSA-N
XLogP4.29
TPSA99.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.99
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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)-6-methylbenzotriazol-5-yl]carbamothioyl]-2-(3-methylphenoxy)acetamide
CID 1334038
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]-2-(2-methylphenoxy)acetamide
CID 23961305
2-(4-chlorophenoxy)-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]acetamide
CID 4517152
N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-2-methoxybenzamide
CID 1344053
N-[[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]carbamothioyl]-2-phenoxyacetamide
CID 3375828
N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-2-phenoxyacetamide
CID 1004471
3,6-dichloro-N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 3965646
N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide
CID 17315299
4-methoxy-N-[[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]carbamothioyl]benzamide
CID 17104704
N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 3405005

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-2-(4-methoxyphenoxy)acetamide?
The IUPAC name of N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-2-(4-methoxyphenoxy)acetamide (CID 23960748) is N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-2-(4-methoxyphenoxy)acetamide.
What is the SMILES notation for N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-2-(4-methoxyphenoxy)acetamide?
The canonical SMILES for N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-2-(4-methoxyphenoxy)acetamide is COc1ccc(OCC(=O)NC(=S)Nc2cc3nn(-c4ccc(OC)c(Cl)c4)nc3cc2C)cc1.
What is the InChIKey of N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-2-(4-methoxyphenoxy)acetamide?
The InChIKey is RCPSWQHXBVPZGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN5O4S/c1-14-10-20-21(29-30(28-20)15-4-9-22(33-3)18(25)11-15)12-19(14)26-24(35)27-23(31)13-34-17-7-5-16(32-2)6-8-17/h4-12H,13H2,1-3H3,(H2,26,27,31,35).
What are the key properties of N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-2-(4-methoxyphenoxy)acetamide?
N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-2-(4-methoxyphenoxy)acetamide has a molecular weight of 511.99 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-2-(4-methoxyphenoxy)acetamide is sourced from PubChem (CID 23960748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).