2-methyl-4-(1,4-thiazepan-4-yl)-1H-imidazol-5-amine

C9H16N4S — CID 82234699

IUPAC2-methyl-4-(1,4-thiazepan-4-yl)-1H-imidazol-5-amine
SMILESCc1nc(N2CCCSCC2)c(N)[nH]1
InChIInChI=1S/C9H16N4S/c1-7-11-8(10)9(12-7)13-3-2-5-14-6-4-13/h2-6,10H2,1H3,(H,11,12)
InChIKeyMCVQGSMXYKJSEQ-UHFFFAOYSA-N
MW212.32 g/mol
LogP1.24
Rot. Bonds1

About 2-methyl-4-(1,4-thiazepan-4-yl)-1H-imidazol-5-amine

2-methyl-4-(1,4-thiazepan-4-yl)-1H-imidazol-5-amine (PubChem CID 82234699) has the molecular formula C9H16N4S and a molecular weight of 212.32 g/mol. Its IUPAC name is 2-methyl-4-(1,4-thiazepan-4-yl)-1H-imidazol-5-amine.

Molecular Properties

Compound Name2-methyl-4-(1,4-thiazepan-4-yl)-1H-imidazol-5-amine
PubChem CID82234699
Molecular FormulaC9H16N4S
Molecular Weight212.32 g/mol
Exact Mass212.11
IUPAC Name2-methyl-4-(1,4-thiazepan-4-yl)-1H-imidazol-5-amine
SMILESCc1nc(N2CCCSCC2)c(N)[nH]1
InChIInChI=1S/C9H16N4S/c1-7-11-8(10)9(12-7)13-3-2-5-14-6-4-13/h2-6,10H2,1H3,(H,11,12)
InChIKeyMCVQGSMXYKJSEQ-UHFFFAOYSA-N
XLogP1.24
TPSA57.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.32
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(1,4-thiazepan-4-yl)-1H-imidazol-5-amine?
The IUPAC name of 2-methyl-4-(1,4-thiazepan-4-yl)-1H-imidazol-5-amine (CID 82234699) is 2-methyl-4-(1,4-thiazepan-4-yl)-1H-imidazol-5-amine.
What is the SMILES notation for 2-methyl-4-(1,4-thiazepan-4-yl)-1H-imidazol-5-amine?
The canonical SMILES for 2-methyl-4-(1,4-thiazepan-4-yl)-1H-imidazol-5-amine is Cc1nc(N2CCCSCC2)c(N)[nH]1.
What is the InChIKey of 2-methyl-4-(1,4-thiazepan-4-yl)-1H-imidazol-5-amine?
The InChIKey is MCVQGSMXYKJSEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4S/c1-7-11-8(10)9(12-7)13-3-2-5-14-6-4-13/h2-6,10H2,1H3,(H,11,12).
What are the key properties of 2-methyl-4-(1,4-thiazepan-4-yl)-1H-imidazol-5-amine?
2-methyl-4-(1,4-thiazepan-4-yl)-1H-imidazol-5-amine has a molecular weight of 212.32 g/mol, XLogP of 1.24, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(1,4-thiazepan-4-yl)-1H-imidazol-5-amine is sourced from PubChem (CID 82234699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).