2-chloro-4-methyl-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]benzamide

C20H17ClN6OS2 — CID 17102939

IUPAC2-chloro-4-methyl-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]benzamide
SMILESCc1ccc(C(=O)NC(=S)NCc2ccc(-c3nn4c(C)nnc4s3)cc2)c(Cl)c1
InChIInChI=1S/C20H17ClN6OS2/c1-11-3-8-15(16(21)9-11)17(28)23-19(29)22-10-13-4-6-14(7-5-13)18-26-27-12(2)24-25-20(27)30-18/h3-9H,10H2,1-2H3,(H2,22,23,28,29)
InChIKeyZEHKTWSDSXGITD-UHFFFAOYSA-N
MW456.98 g/mol
LogP3.93
Rot. Bonds4

About 2-chloro-4-methyl-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]benzamide

2-chloro-4-methyl-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]benzamide (PubChem CID 17102939) has the molecular formula C20H17ClN6OS2 and a molecular weight of 456.98 g/mol. Its IUPAC name is 2-chloro-4-methyl-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]benzamide.

Molecular Properties

Compound Name2-chloro-4-methyl-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]benzamide
PubChem CID17102939
Molecular FormulaC20H17ClN6OS2
Molecular Weight456.98 g/mol
Exact Mass456.06
IUPAC Name2-chloro-4-methyl-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]benzamide
SMILESCc1ccc(C(=O)NC(=S)NCc2ccc(-c3nn4c(C)nnc4s3)cc2)c(Cl)c1
InChIInChI=1S/C20H17ClN6OS2/c1-11-3-8-15(16(21)9-11)17(28)23-19(29)22-10-13-4-6-14(7-5-13)18-26-27-12(2)24-25-20(27)30-18/h3-9H,10H2,1-2H3,(H2,22,23,28,29)
InChIKeyZEHKTWSDSXGITD-UHFFFAOYSA-N
XLogP3.93
TPSA84.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.98
LogP ≤ 53.93
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

5-bromo-2-chloro-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]benzamide
CID 17314215
2-fluoro-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]benzamide
CID 22778460
2-chloro-4-methyl-N-[[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide
CID 17102937
(E)-3-(2,4-dichlorophenyl)-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]prop-2-enamide
CID 17112294
5-chloro-2-methoxy-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide
CID 50810972
3-chloro-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]-4-methylbenzamide
CID 17102954
5-chloro-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]naphthalene-1-carboxamide
CID 17114051
2,2-dimethyl-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]propanamide
CID 50811016
N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]-3-phenylmethoxybenzamide
CID 17113659
4-bromo-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide
CID 25247064
N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]-4-propan-2-ylbenzamide
CID 25239328
N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]-4-phenylbenzamide
CID 50810865

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methyl-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]benzamide?
The IUPAC name of 2-chloro-4-methyl-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]benzamide (CID 17102939) is 2-chloro-4-methyl-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]benzamide.
What is the SMILES notation for 2-chloro-4-methyl-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]benzamide?
The canonical SMILES for 2-chloro-4-methyl-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]benzamide is Cc1ccc(C(=O)NC(=S)NCc2ccc(-c3nn4c(C)nnc4s3)cc2)c(Cl)c1.
What is the InChIKey of 2-chloro-4-methyl-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]benzamide?
The InChIKey is ZEHKTWSDSXGITD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN6OS2/c1-11-3-8-15(16(21)9-11)17(28)23-19(29)22-10-13-4-6-14(7-5-13)18-26-27-12(2)24-25-20(27)30-18/h3-9H,10H2,1-2H3,(H2,22,23,28,29).
What are the key properties of 2-chloro-4-methyl-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]benzamide?
2-chloro-4-methyl-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]benzamide has a molecular weight of 456.98 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methyl-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]benzamide is sourced from PubChem (CID 17102939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).