4-methyl-5-(1,4-thiazepan-4-yl)-1,2-thiazol-3-amine

C9H15N3S2 — CID 103361831

IUPAC4-methyl-5-(1,4-thiazepan-4-yl)-1,2-thiazol-3-amine
SMILESCc1c(N)nsc1N1CCCSCC1
InChIInChI=1S/C9H15N3S2/c1-7-8(10)11-14-9(7)12-3-2-5-13-6-4-12/h2-6H2,1H3,(H2,10,11)
InChIKeySKCPGYROSXXZAH-UHFFFAOYSA-N
MW229.37 g/mol
LogP1.98
Rot. Bonds1

About 4-methyl-5-(1,4-thiazepan-4-yl)-1,2-thiazol-3-amine

4-methyl-5-(1,4-thiazepan-4-yl)-1,2-thiazol-3-amine (PubChem CID 103361831) has the molecular formula C9H15N3S2 and a molecular weight of 229.37 g/mol. Its IUPAC name is 4-methyl-5-(1,4-thiazepan-4-yl)-1,2-thiazol-3-amine.

Molecular Properties

Compound Name4-methyl-5-(1,4-thiazepan-4-yl)-1,2-thiazol-3-amine
PubChem CID103361831
Molecular FormulaC9H15N3S2
Molecular Weight229.37 g/mol
Exact Mass229.07
IUPAC Name4-methyl-5-(1,4-thiazepan-4-yl)-1,2-thiazol-3-amine
SMILESCc1c(N)nsc1N1CCCSCC1
InChIInChI=1S/C9H15N3S2/c1-7-8(10)11-14-9(7)12-3-2-5-13-6-4-12/h2-6H2,1H3,(H2,10,11)
InChIKeySKCPGYROSXXZAH-UHFFFAOYSA-N
XLogP1.98
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.37
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-(1,4-thiazepan-4-yl)-1,2-thiazol-3-amine?
The IUPAC name of 4-methyl-5-(1,4-thiazepan-4-yl)-1,2-thiazol-3-amine (CID 103361831) is 4-methyl-5-(1,4-thiazepan-4-yl)-1,2-thiazol-3-amine.
What is the SMILES notation for 4-methyl-5-(1,4-thiazepan-4-yl)-1,2-thiazol-3-amine?
The canonical SMILES for 4-methyl-5-(1,4-thiazepan-4-yl)-1,2-thiazol-3-amine is Cc1c(N)nsc1N1CCCSCC1.
What is the InChIKey of 4-methyl-5-(1,4-thiazepan-4-yl)-1,2-thiazol-3-amine?
The InChIKey is SKCPGYROSXXZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3S2/c1-7-8(10)11-14-9(7)12-3-2-5-13-6-4-12/h2-6H2,1H3,(H2,10,11).
What are the key properties of 4-methyl-5-(1,4-thiazepan-4-yl)-1,2-thiazol-3-amine?
4-methyl-5-(1,4-thiazepan-4-yl)-1,2-thiazol-3-amine has a molecular weight of 229.37 g/mol, XLogP of 1.98, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-(1,4-thiazepan-4-yl)-1,2-thiazol-3-amine is sourced from PubChem (CID 103361831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).