(2S)-2-(2,4-dichlorophenoxy)-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]propanamide

C20H16Cl2N6O2S2 — CID 27089115

IUPAC(2S)-2-(2,4-dichlorophenoxy)-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]propanamide
SMILESCc1nnc2sc(-c3ccc(NC(=S)NC(=O)[C@H](C)Oc4ccc(Cl)cc4Cl)cc3)nn12
InChIInChI=1S/C20H16Cl2N6O2S2/c1-10(30-16-8-5-13(21)9-15(16)22)17(29)24-19(31)23-14-6-3-12(4-7-14)18-27-28-11(2)25-26-20(28)32-18/h3-10H,1-2H3,(H2,23,24,29,31)/t10-/m0/s1
InChIKeyYVMANKRNLAQPOB-JTQLQIEISA-N
MW507.43 g/mol
LogP4.75
Rot. Bonds5

About (2S)-2-(2,4-dichlorophenoxy)-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]propanamide

(2S)-2-(2,4-dichlorophenoxy)-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]propanamide (PubChem CID 27089115) has the molecular formula C20H16Cl2N6O2S2 and a molecular weight of 507.43 g/mol. Its IUPAC name is (2S)-2-(2,4-dichlorophenoxy)-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(2,4-dichlorophenoxy)-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]propanamide
PubChem CID27089115
Molecular FormulaC20H16Cl2N6O2S2
Molecular Weight507.43 g/mol
Exact Mass506.02
IUPAC Name(2S)-2-(2,4-dichlorophenoxy)-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]propanamide
SMILESCc1nnc2sc(-c3ccc(NC(=S)NC(=O)[C@H](C)Oc4ccc(Cl)cc4Cl)cc3)nn12
InChIInChI=1S/C20H16Cl2N6O2S2/c1-10(30-16-8-5-13(21)9-15(16)22)17(29)24-19(31)23-14-6-3-12(4-7-14)18-27-28-11(2)25-26-20(28)32-18/h3-10H,1-2H3,(H2,23,24,29,31)/t10-/m0/s1
InChIKeyYVMANKRNLAQPOB-JTQLQIEISA-N
XLogP4.75
TPSA93.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.43
LogP ≤ 54.75
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-(2,4-dichlorophenoxy)-N-[(3,4-dimethylphenyl)carbamothioyl]propanamide
CID 5181953
(2R)-2-(2,4-dichlorophenoxy)-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]propanamide
CID 41316301
5-chloro-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]-2-methoxybenzamide
CID 5034588
N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide
CID 5137130
2-(2,4-dichlorophenoxy)-N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]propanamide
CID 3510655
N-[4-[2-(2,4-dichlorophenoxy)propanoylcarbamothioylamino]phenyl]thiophene-2-carboxamide
CID 4204410
(2R)-N-[4-(carbamothioylamino)phenyl]-2-(2,4-dichlorophenoxy)propanamide
CID 40652778
N-[[3-(1,3-benzothiazol-2-yl)-4-chlorophenyl]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide
CID 3334302
2-(4-chlorophenyl)-N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide
CID 1293785
5-(3-chloro-4-methylphenyl)-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]furan-2-carboxamide
CID 17115807
2-(2,4-dichlorophenoxy)-N-[[2-(4-ethylphenyl)benzotriazol-5-yl]carbamothioyl]propanamide
CID 5124956
2-(2,4-dichlorophenoxy)-N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]propanamide
CID 3993465

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,4-dichlorophenoxy)-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]propanamide?
The IUPAC name of (2S)-2-(2,4-dichlorophenoxy)-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]propanamide (CID 27089115) is (2S)-2-(2,4-dichlorophenoxy)-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]propanamide.
What is the SMILES notation for (2S)-2-(2,4-dichlorophenoxy)-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]propanamide?
The canonical SMILES for (2S)-2-(2,4-dichlorophenoxy)-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]propanamide is Cc1nnc2sc(-c3ccc(NC(=S)NC(=O)[C@H](C)Oc4ccc(Cl)cc4Cl)cc3)nn12.
What is the InChIKey of (2S)-2-(2,4-dichlorophenoxy)-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]propanamide?
The InChIKey is YVMANKRNLAQPOB-JTQLQIEISA-N. The full InChI is InChI=1S/C20H16Cl2N6O2S2/c1-10(30-16-8-5-13(21)9-15(16)22)17(29)24-19(31)23-14-6-3-12(4-7-14)18-27-28-11(2)25-26-20(28)32-18/h3-10H,1-2H3,(H2,23,24,29,31)/t10-/m0/s1.
What are the key properties of (2S)-2-(2,4-dichlorophenoxy)-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]propanamide?
(2S)-2-(2,4-dichlorophenoxy)-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]propanamide has a molecular weight of 507.43 g/mol, XLogP of 4.75, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,4-dichlorophenoxy)-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]propanamide is sourced from PubChem (CID 27089115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).