2-(1-adamantyl)-N-[[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]acetamide

C24H28N6OS2 — CID 3672853

IUPAC2-(1-adamantyl)-N-[[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]acetamide
SMILESCc1cc(-c2nn3c(C)nnc3s2)ccc1NC(=S)NC(=O)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H28N6OS2/c1-13-5-18(21-29-30-14(2)27-28-23(30)33-21)3-4-19(13)25-22(32)26-20(31)12-24-9-15-6-16(10-24)8-17(7-15)11-24/h3-5,15-17H,6-12H2,1-2H3,(H2,25,26,31,32)
InChIKeyDMSSOIIWQNXFBH-UHFFFAOYSA-N
MW480.66 g/mol
LogP4.89
Rot. Bonds4

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

2-(1-adamantyl)-N-[[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]acetamide (PubChem CID 3672853) has the molecular formula C24H28N6OS2 and a molecular weight of 480.66 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]acetamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-[[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]acetamide
PubChem CID3672853
Molecular FormulaC24H28N6OS2
Molecular Weight480.66 g/mol
Exact Mass480.18
IUPAC Name2-(1-adamantyl)-N-[[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]acetamide
SMILESCc1cc(-c2nn3c(C)nnc3s2)ccc1NC(=S)NC(=O)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H28N6OS2/c1-13-5-18(21-29-30-14(2)27-28-23(30)33-21)3-4-19(13)25-22(32)26-20(31)12-24-9-15-6-16(10-24)8-17(7-15)11-24/h3-5,15-17H,6-12H2,1-2H3,(H2,25,26,31,32)
InChIKeyDMSSOIIWQNXFBH-UHFFFAOYSA-N
XLogP4.89
TPSA84.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.66
LogP ≤ 54.89
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

2-(1-adamantyl)-N-[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide
CID 3158012
2-(1-adamantyl)-N-[[2-methyl-3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]acetamide
CID 17113964
3-methyl-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]butanamide
CID 4210957
N-[[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]acetamide
CID 3878324
2-(1-adamantyl)-N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide
CID 3397316
5-(4-bromophenyl)-N-[[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]furan-2-carboxamide
CID 4575287
3-chloro-4-methoxy-N-[[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide
CID 3504696
4-ethyl-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
CID 3922302
4-chloro-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
CID 4040795
N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]naphthalene-2-carboxamide
CID 4653774
2-(4-tert-butylphenoxy)-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide
CID 4234883
2-(4-ethylphenoxy)-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide
CID 4569533

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-[[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]acetamide?
The IUPAC name of 2-(1-adamantyl)-N-[[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]acetamide (CID 3672853) is 2-(1-adamantyl)-N-[[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]acetamide.
What is the SMILES notation for 2-(1-adamantyl)-N-[[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]acetamide?
The canonical SMILES for 2-(1-adamantyl)-N-[[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]acetamide is Cc1cc(-c2nn3c(C)nnc3s2)ccc1NC(=S)NC(=O)CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyl)-N-[[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]acetamide?
The InChIKey is DMSSOIIWQNXFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6OS2/c1-13-5-18(21-29-30-14(2)27-28-23(30)33-21)3-4-19(13)25-22(32)26-20(31)12-24-9-15-6-16(10-24)8-17(7-15)11-24/h3-5,15-17H,6-12H2,1-2H3,(H2,25,26,31,32).
What are the key properties of 2-(1-adamantyl)-N-[[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]acetamide?
2-(1-adamantyl)-N-[[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]acetamide has a molecular weight of 480.66 g/mol, XLogP of 4.89, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N-[[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]acetamide is sourced from PubChem (CID 3672853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).