[3-[(2-methyl-1,3-thiazol-5-yl)methylsulfanyl]phenyl]methanamine

C12H14N2S2 — CID 66353686

IUPAC[3-[(2-methyl-1,3-thiazol-5-yl)methylsulfanyl]phenyl]methanamine
SMILESCc1ncc(CSc2cccc(CN)c2)s1
InChIInChI=1S/C12H14N2S2/c1-9-14-7-12(16-9)8-15-11-4-2-3-10(5-11)6-13/h2-5,7H,6,8,13H2,1H3
InChIKeyUIDQHRUZOBEQPR-UHFFFAOYSA-N
MW250.39 g/mol
LogP3.20
Rot. Bonds4

About [3-[(2-methyl-1,3-thiazol-5-yl)methylsulfanyl]phenyl]methanamine

[3-[(2-methyl-1,3-thiazol-5-yl)methylsulfanyl]phenyl]methanamine (PubChem CID 66353686) has the molecular formula C12H14N2S2 and a molecular weight of 250.39 g/mol. Its IUPAC name is [3-[(2-methyl-1,3-thiazol-5-yl)methylsulfanyl]phenyl]methanamine.

Molecular Properties

Compound Name[3-[(2-methyl-1,3-thiazol-5-yl)methylsulfanyl]phenyl]methanamine
PubChem CID66353686
Molecular FormulaC12H14N2S2
Molecular Weight250.39 g/mol
Exact Mass250.06
IUPAC Name[3-[(2-methyl-1,3-thiazol-5-yl)methylsulfanyl]phenyl]methanamine
SMILESCc1ncc(CSc2cccc(CN)c2)s1
InChIInChI=1S/C12H14N2S2/c1-9-14-7-12(16-9)8-15-11-4-2-3-10(5-11)6-13/h2-5,7H,6,8,13H2,1H3
InChIKeyUIDQHRUZOBEQPR-UHFFFAOYSA-N
XLogP3.20
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.39
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[(2-methyl-1,3-thiazol-5-yl)methylsulfanyl]phenyl]methanamine?
The IUPAC name of [3-[(2-methyl-1,3-thiazol-5-yl)methylsulfanyl]phenyl]methanamine (CID 66353686) is [3-[(2-methyl-1,3-thiazol-5-yl)methylsulfanyl]phenyl]methanamine.
What is the SMILES notation for [3-[(2-methyl-1,3-thiazol-5-yl)methylsulfanyl]phenyl]methanamine?
The canonical SMILES for [3-[(2-methyl-1,3-thiazol-5-yl)methylsulfanyl]phenyl]methanamine is Cc1ncc(CSc2cccc(CN)c2)s1.
What is the InChIKey of [3-[(2-methyl-1,3-thiazol-5-yl)methylsulfanyl]phenyl]methanamine?
The InChIKey is UIDQHRUZOBEQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2S2/c1-9-14-7-12(16-9)8-15-11-4-2-3-10(5-11)6-13/h2-5,7H,6,8,13H2,1H3.
What are the key properties of [3-[(2-methyl-1,3-thiazol-5-yl)methylsulfanyl]phenyl]methanamine?
[3-[(2-methyl-1,3-thiazol-5-yl)methylsulfanyl]phenyl]methanamine has a molecular weight of 250.39 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-methyl-1,3-thiazol-5-yl)methylsulfanyl]phenyl]methanamine is sourced from PubChem (CID 66353686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).