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

C24H21Cl2N5O3S — CID 23992403

IUPACN-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-2-(2-chloro-4-methylphenoxy)acetamide
SMILESCOc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)COc4ccc(C)cc4Cl)cc3n2)cc1Cl
InChIInChI=1S/C24H21Cl2N5O3S/c1-13-4-6-22(16(25)8-13)34-12-23(32)28-24(35)27-18-11-20-19(9-14(18)2)29-31(30-20)15-5-7-21(33-3)17(26)10-15/h4-11H,12H2,1-3H3,(H2,27,28,32,35)
InChIKeyVKWGUFNETUGHMY-UHFFFAOYSA-N
MW530.44 g/mol
LogP5.24
Rot. Bonds6

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

N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-2-(2-chloro-4-methylphenoxy)acetamide (PubChem CID 23992403) has the molecular formula C24H21Cl2N5O3S and a molecular weight of 530.44 g/mol. Its IUPAC name is N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-2-(2-chloro-4-methylphenoxy)acetamide.

Molecular Properties

Compound NameN-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-2-(2-chloro-4-methylphenoxy)acetamide
PubChem CID23992403
Molecular FormulaC24H21Cl2N5O3S
Molecular Weight530.44 g/mol
Exact Mass529.07
IUPAC NameN-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-2-(2-chloro-4-methylphenoxy)acetamide
SMILESCOc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)COc4ccc(C)cc4Cl)cc3n2)cc1Cl
InChIInChI=1S/C24H21Cl2N5O3S/c1-13-4-6-22(16(25)8-13)34-12-23(32)28-24(35)27-18-11-20-19(9-14(18)2)29-31(30-20)15-5-7-21(33-3)17(26)10-15/h4-11H,12H2,1-3H3,(H2,27,28,32,35)
InChIKeyVKWGUFNETUGHMY-UHFFFAOYSA-N
XLogP5.24
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.44
LogP ≤ 55.24
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-(3-methylphenoxy)acetamide
CID 1334038
N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-2-(2-methylphenoxy)acetamide
CID 23961305
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-(4-methoxyphenoxy)acetamide
CID 23960748
N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-2-methoxybenzamide
CID 1344053
N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide
CID 17315299
3,6-dichloro-N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 3965646
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-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 3405005
N-[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-3-phenylprop-2-enamide
CID 1277229
N-[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-4-methylbenzenesulfonamide
CID 169372023
5-bromo-2-methoxy-N-[[6-methyl-2-(4-propan-2-ylphenyl)benzotriazol-5-yl]carbamothioyl]benzamide
CID 17316758

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-2-(2-chloro-4-methylphenoxy)acetamide?
The IUPAC name of N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-2-(2-chloro-4-methylphenoxy)acetamide (CID 23992403) is N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-2-(2-chloro-4-methylphenoxy)acetamide.
What is the SMILES notation for N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-2-(2-chloro-4-methylphenoxy)acetamide?
The canonical SMILES for N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-2-(2-chloro-4-methylphenoxy)acetamide is COc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)COc4ccc(C)cc4Cl)cc3n2)cc1Cl.
What is the InChIKey of N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-2-(2-chloro-4-methylphenoxy)acetamide?
The InChIKey is VKWGUFNETUGHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2N5O3S/c1-13-4-6-22(16(25)8-13)34-12-23(32)28-24(35)27-18-11-20-19(9-14(18)2)29-31(30-20)15-5-7-21(33-3)17(26)10-15/h4-11H,12H2,1-3H3,(H2,27,28,32,35).
What are the key properties of N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-2-(2-chloro-4-methylphenoxy)acetamide?
N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-2-(2-chloro-4-methylphenoxy)acetamide has a molecular weight of 530.44 g/mol, XLogP of 5.24, 6 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-(2-chloro-4-methylphenoxy)acetamide is sourced from PubChem (CID 23992403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).