N-[[2-(4-chlorophenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide

C25H16Cl3N5O2S — CID 17314404

IUPACN-[[2-(4-chlorophenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide
SMILESCc1cc2nn(-c3ccc(Cl)cc3)nc2cc1NC(=S)NC(=O)c1ccc(-c2ccc(Cl)cc2Cl)o1
InChIInChI=1S/C25H16Cl3N5O2S/c1-13-10-20-21(32-33(31-20)16-5-2-14(26)3-6-16)12-19(13)29-25(36)30-24(34)23-9-8-22(35-23)17-7-4-15(27)11-18(17)28/h2-12H,1H3,(H2,29,30,34,36)
InChIKeyVZAKTNPTXZHWQH-UHFFFAOYSA-N
MW556.86 g/mol
LogP7.08
Rot. Bonds4

About N-[[2-(4-chlorophenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide

N-[[2-(4-chlorophenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide (PubChem CID 17314404) has the molecular formula C25H16Cl3N5O2S and a molecular weight of 556.86 g/mol. Its IUPAC name is N-[[2-(4-chlorophenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[[2-(4-chlorophenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide
PubChem CID17314404
Molecular FormulaC25H16Cl3N5O2S
Molecular Weight556.86 g/mol
Exact Mass555.01
IUPAC NameN-[[2-(4-chlorophenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide
SMILESCc1cc2nn(-c3ccc(Cl)cc3)nc2cc1NC(=S)NC(=O)c1ccc(-c2ccc(Cl)cc2Cl)o1
InChIInChI=1S/C25H16Cl3N5O2S/c1-13-10-20-21(32-33(31-20)16-5-2-14(26)3-6-16)12-19(13)29-25(36)30-24(34)23-9-8-22(35-23)17-7-4-15(27)11-18(17)28/h2-12H,1H3,(H2,29,30,34,36)
InChIKeyVZAKTNPTXZHWQH-UHFFFAOYSA-N
XLogP7.08
TPSA84.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.86
LogP ≤ 57.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[[2-(4-chlorophenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(3-chlorophenyl)-N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]furan-2-carboxamide
CID 17115239
2,4-dichloro-N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
CID 17115214
(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]prop-2-enamide
CID 17316913
(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]prop-2-enamide
CID 17316807
N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide
CID 17315299
5-(2,4-dichlorophenyl)-N-[(3,5-dimethylphenyl)carbamothioyl]furan-2-carboxamide
CID 22777171
3-chloro-N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
CID 17104671
5-bromo-N-[[2-(4-chlorophenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]naphthalene-1-carboxamide
CID 17314343
5-(2,3-dichlorophenyl)-N-[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]furan-2-carboxamide
CID 17117300
N-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 5030952
5-(2,4-dichlorophenyl)-N-[[2-methyl-3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]furan-2-carboxamide
CID 17314437
N-[2-(4-chlorophenyl)-6-methylbenzotriazol-5-yl]-3,5-dimethylbenzamide
CID 19630185

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-chlorophenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide?
The IUPAC name of N-[[2-(4-chlorophenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide (CID 17314404) is N-[[2-(4-chlorophenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide.
What is the SMILES notation for N-[[2-(4-chlorophenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide?
The canonical SMILES for N-[[2-(4-chlorophenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide is Cc1cc2nn(-c3ccc(Cl)cc3)nc2cc1NC(=S)NC(=O)c1ccc(-c2ccc(Cl)cc2Cl)o1.
What is the InChIKey of N-[[2-(4-chlorophenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide?
The InChIKey is VZAKTNPTXZHWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16Cl3N5O2S/c1-13-10-20-21(32-33(31-20)16-5-2-14(26)3-6-16)12-19(13)29-25(36)30-24(34)23-9-8-22(35-23)17-7-4-15(27)11-18(17)28/h2-12H,1H3,(H2,29,30,34,36).
What are the key properties of N-[[2-(4-chlorophenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide?
N-[[2-(4-chlorophenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide has a molecular weight of 556.86 g/mol, XLogP of 7.08, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-chlorophenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide is sourced from PubChem (CID 17314404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).