5-[(3-methoxyphenyl)methylsulfanyl]-N-propan-2-yl-1,3,4-thiadiazol-2-amine

C13H17N3OS2 — CID 17445210

IUPAC5-[(3-methoxyphenyl)methylsulfanyl]-N-propan-2-yl-1,3,4-thiadiazol-2-amine
SMILESCOc1cccc(CSc2nnc(NC(C)C)s2)c1
InChIInChI=1S/C13H17N3OS2/c1-9(2)14-12-15-16-13(19-12)18-8-10-5-4-6-11(7-10)17-3/h4-7,9H,8H2,1-3H3,(H,14,15)
InChIKeyJVTLCAOTJHJZJX-UHFFFAOYSA-N
MW295.43 g/mol
LogP3.66
Rot. Bonds6

About 5-[(3-methoxyphenyl)methylsulfanyl]-N-propan-2-yl-1,3,4-thiadiazol-2-amine

5-[(3-methoxyphenyl)methylsulfanyl]-N-propan-2-yl-1,3,4-thiadiazol-2-amine (PubChem CID 17445210) has the molecular formula C13H17N3OS2 and a molecular weight of 295.43 g/mol. Its IUPAC name is 5-[(3-methoxyphenyl)methylsulfanyl]-N-propan-2-yl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(3-methoxyphenyl)methylsulfanyl]-N-propan-2-yl-1,3,4-thiadiazol-2-amine
PubChem CID17445210
Molecular FormulaC13H17N3OS2
Molecular Weight295.43 g/mol
Exact Mass295.08
IUPAC Name5-[(3-methoxyphenyl)methylsulfanyl]-N-propan-2-yl-1,3,4-thiadiazol-2-amine
SMILESCOc1cccc(CSc2nnc(NC(C)C)s2)c1
InChIInChI=1S/C13H17N3OS2/c1-9(2)14-12-15-16-13(19-12)18-8-10-5-4-6-11(7-10)17-3/h4-7,9H,8H2,1-3H3,(H,14,15)
InChIKeyJVTLCAOTJHJZJX-UHFFFAOYSA-N
XLogP3.66
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(3-methoxyphenyl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine
CID 48915004
N-(3-methoxyphenyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2501806
2-bromo-N-[5-[(3-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 42805522
N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-methoxybenzamide
CID 4081988
methyl 4-[[5-[[2-(3-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 4810929
5-[(3-methylphenyl)methylsulfanyl]-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 83380839
N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,4-dimethoxybenzamide
CID 4163720
2-(4-methoxyphenyl)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 19114727
N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-methoxybenzamide
CID 3591989
N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-methoxybenzamide
CID 18864521
N-(4-methoxyphenyl)-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 7863691
5-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-N-propan-2-yl-1,3,4-thiadiazol-2-amine
CID 38867811

Frequently Asked Questions

What is the IUPAC name of 5-[(3-methoxyphenyl)methylsulfanyl]-N-propan-2-yl-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(3-methoxyphenyl)methylsulfanyl]-N-propan-2-yl-1,3,4-thiadiazol-2-amine (CID 17445210) is 5-[(3-methoxyphenyl)methylsulfanyl]-N-propan-2-yl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(3-methoxyphenyl)methylsulfanyl]-N-propan-2-yl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(3-methoxyphenyl)methylsulfanyl]-N-propan-2-yl-1,3,4-thiadiazol-2-amine is COc1cccc(CSc2nnc(NC(C)C)s2)c1.
What is the InChIKey of 5-[(3-methoxyphenyl)methylsulfanyl]-N-propan-2-yl-1,3,4-thiadiazol-2-amine?
The InChIKey is JVTLCAOTJHJZJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS2/c1-9(2)14-12-15-16-13(19-12)18-8-10-5-4-6-11(7-10)17-3/h4-7,9H,8H2,1-3H3,(H,14,15).
What are the key properties of 5-[(3-methoxyphenyl)methylsulfanyl]-N-propan-2-yl-1,3,4-thiadiazol-2-amine?
5-[(3-methoxyphenyl)methylsulfanyl]-N-propan-2-yl-1,3,4-thiadiazol-2-amine has a molecular weight of 295.43 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methoxyphenyl)methylsulfanyl]-N-propan-2-yl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 17445210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).