5-[(3-methylphenyl)methylsulfanylmethyl]-1,3,4-thiadiazol-2-amine

C11H13N3S2 — CID 743516

IUPAC5-[(3-methylphenyl)methylsulfanylmethyl]-1,3,4-thiadiazol-2-amine
SMILESCc1cccc(CSCc2nnc(N)s2)c1
InChIInChI=1S/C11H13N3S2/c1-8-3-2-4-9(5-8)6-15-7-10-13-14-11(12)16-10/h2-5H,6-7H2,1H3,(H2,12,14)
InChIKeyOUDYSDFMWIKRRD-UHFFFAOYSA-N
MW251.38 g/mol
LogP2.86
Rot. Bonds4

About 5-[(3-methylphenyl)methylsulfanylmethyl]-1,3,4-thiadiazol-2-amine

5-[(3-methylphenyl)methylsulfanylmethyl]-1,3,4-thiadiazol-2-amine (PubChem CID 743516) has the molecular formula C11H13N3S2 and a molecular weight of 251.38 g/mol. Its IUPAC name is 5-[(3-methylphenyl)methylsulfanylmethyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(3-methylphenyl)methylsulfanylmethyl]-1,3,4-thiadiazol-2-amine
PubChem CID743516
Molecular FormulaC11H13N3S2
Molecular Weight251.38 g/mol
Exact Mass251.06
IUPAC Name5-[(3-methylphenyl)methylsulfanylmethyl]-1,3,4-thiadiazol-2-amine
SMILESCc1cccc(CSCc2nnc(N)s2)c1
InChIInChI=1S/C11H13N3S2/c1-8-3-2-4-9(5-8)6-15-7-10-13-14-11(12)16-10/h2-5H,6-7H2,1H3,(H2,12,14)
InChIKeyOUDYSDFMWIKRRD-UHFFFAOYSA-N
XLogP2.86
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.38
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1,3,4-Thiadiazol-2-amine, 5-((phenylmethyl)thio)-
CID 99285
5-{[3-(Trifluoromethyl)benzyl]sulfanyl}-1,3,4-thiadiazol-2-amine
CID 778407
5-(1-Phenylethyl)-1,3,4-thiadiazol-2-amine
CID 2772302
5-(3-Methylphenyl)-1,3,4-thiadiazol-2-amine
CID 590957
5-Styryl-[1,3,4]thiadiazol-2-ylamine
CID 5340173
5-Benzyl-1,3,4-thiadiazol-2-amine
CID 754823
5-(((3-Bromobenzyl)thio)methyl)-1,3,4-thiadiazol-2-amine
CID 936718
N-(5-Phenethyl-[1,3,4]thiadiazol-2-yl)-methanesulfonamide
CID 1094110
N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-phenylmethanesulfonamide
CID 795491
5-{[(4-Chlorobenzyl)sulfanyl]methyl}-1,3,4-thiadiazol-2-amine
CID 744068
5-{[(2-Chlorobenzyl)sulfanyl]methyl}-1,3,4-thiadiazol-2-amine
CID 1868435
5-(2-Phenylpropyl)-1,3,4-thiadiazol-2-amine
CID 3135848

Frequently Asked Questions

What is the IUPAC name of 5-[(3-methylphenyl)methylsulfanylmethyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(3-methylphenyl)methylsulfanylmethyl]-1,3,4-thiadiazol-2-amine (CID 743516) is 5-[(3-methylphenyl)methylsulfanylmethyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(3-methylphenyl)methylsulfanylmethyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(3-methylphenyl)methylsulfanylmethyl]-1,3,4-thiadiazol-2-amine is Cc1cccc(CSCc2nnc(N)s2)c1.
What is the InChIKey of 5-[(3-methylphenyl)methylsulfanylmethyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is OUDYSDFMWIKRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3S2/c1-8-3-2-4-9(5-8)6-15-7-10-13-14-11(12)16-10/h2-5H,6-7H2,1H3,(H2,12,14).
What are the key properties of 5-[(3-methylphenyl)methylsulfanylmethyl]-1,3,4-thiadiazol-2-amine?
5-[(3-methylphenyl)methylsulfanylmethyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 251.38 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methylphenyl)methylsulfanylmethyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 743516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).