N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]-4-propylthiadiazole-5-carboxamide

C12H17N5OS2 — CID 91794562

IUPACN-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]-4-propylthiadiazole-5-carboxamide
SMILESCCCc1nnsc1C(=O)NCc1cnc(SC)n1C
InChIInChI=1S/C12H17N5OS2/c1-4-5-9-10(20-16-15-9)11(18)13-6-8-7-14-12(19-3)17(8)2/h7H,4-6H2,1-3H3,(H,13,18)
InChIKeySNORBVSQTPQRAR-UHFFFAOYSA-N
MW311.44 g/mol
LogP1.88
Rot. Bonds6

About N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]-4-propylthiadiazole-5-carboxamide

N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]-4-propylthiadiazole-5-carboxamide (PubChem CID 91794562) has the molecular formula C12H17N5OS2 and a molecular weight of 311.44 g/mol. Its IUPAC name is N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]-4-propylthiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]-4-propylthiadiazole-5-carboxamide
PubChem CID91794562
Molecular FormulaC12H17N5OS2
Molecular Weight311.44 g/mol
Exact Mass311.09
IUPAC NameN-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]-4-propylthiadiazole-5-carboxamide
SMILESCCCc1nnsc1C(=O)NCc1cnc(SC)n1C
InChIInChI=1S/C12H17N5OS2/c1-4-5-9-10(20-16-15-9)11(18)13-6-8-7-14-12(19-3)17(8)2/h7H,4-6H2,1-3H3,(H,13,18)
InChIKeySNORBVSQTPQRAR-UHFFFAOYSA-N
XLogP1.88
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.44
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]-4-propylthiadiazole-5-carboxamide?
The IUPAC name of N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]-4-propylthiadiazole-5-carboxamide (CID 91794562) is N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]-4-propylthiadiazole-5-carboxamide.
What is the SMILES notation for N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]-4-propylthiadiazole-5-carboxamide?
The canonical SMILES for N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]-4-propylthiadiazole-5-carboxamide is CCCc1nnsc1C(=O)NCc1cnc(SC)n1C.
What is the InChIKey of N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]-4-propylthiadiazole-5-carboxamide?
The InChIKey is SNORBVSQTPQRAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5OS2/c1-4-5-9-10(20-16-15-9)11(18)13-6-8-7-14-12(19-3)17(8)2/h7H,4-6H2,1-3H3,(H,13,18).
What are the key properties of N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]-4-propylthiadiazole-5-carboxamide?
N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]-4-propylthiadiazole-5-carboxamide has a molecular weight of 311.44 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methyl-2-methylsulfanylimidazol-4-yl)methyl]-4-propylthiadiazole-5-carboxamide is sourced from PubChem (CID 91794562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).