4-methyl-N-prop-2-enyl-1-(thian-3-yl)imidazol-2-amine

C12H19N3S — CID 106582575

IUPAC4-methyl-N-prop-2-enyl-1-(thian-3-yl)imidazol-2-amine
SMILESC=CCNc1nc(C)cn1C1CCCSC1
InChIInChI=1S/C12H19N3S/c1-3-6-13-12-14-10(2)8-15(12)11-5-4-7-16-9-11/h3,8,11H,1,4-7,9H2,2H3,(H,13,14)
InChIKeyYXZWCBHGWBSCBP-UHFFFAOYSA-N
MW237.37 g/mol
LogP2.86
Rot. Bonds4

About 4-methyl-N-prop-2-enyl-1-(thian-3-yl)imidazol-2-amine

4-methyl-N-prop-2-enyl-1-(thian-3-yl)imidazol-2-amine (PubChem CID 106582575) has the molecular formula C12H19N3S and a molecular weight of 237.37 g/mol. Its IUPAC name is 4-methyl-N-prop-2-enyl-1-(thian-3-yl)imidazol-2-amine.

Molecular Properties

Compound Name4-methyl-N-prop-2-enyl-1-(thian-3-yl)imidazol-2-amine
PubChem CID106582575
Molecular FormulaC12H19N3S
Molecular Weight237.37 g/mol
Exact Mass237.13
IUPAC Name4-methyl-N-prop-2-enyl-1-(thian-3-yl)imidazol-2-amine
SMILESC=CCNc1nc(C)cn1C1CCCSC1
InChIInChI=1S/C12H19N3S/c1-3-6-13-12-14-10(2)8-15(12)11-5-4-7-16-9-11/h3,8,11H,1,4-7,9H2,2H3,(H,13,14)
InChIKeyYXZWCBHGWBSCBP-UHFFFAOYSA-N
XLogP2.86
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-prop-2-enyl-1-(thian-3-yl)imidazol-2-amine?
The IUPAC name of 4-methyl-N-prop-2-enyl-1-(thian-3-yl)imidazol-2-amine (CID 106582575) is 4-methyl-N-prop-2-enyl-1-(thian-3-yl)imidazol-2-amine.
What is the SMILES notation for 4-methyl-N-prop-2-enyl-1-(thian-3-yl)imidazol-2-amine?
The canonical SMILES for 4-methyl-N-prop-2-enyl-1-(thian-3-yl)imidazol-2-amine is C=CCNc1nc(C)cn1C1CCCSC1.
What is the InChIKey of 4-methyl-N-prop-2-enyl-1-(thian-3-yl)imidazol-2-amine?
The InChIKey is YXZWCBHGWBSCBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3S/c1-3-6-13-12-14-10(2)8-15(12)11-5-4-7-16-9-11/h3,8,11H,1,4-7,9H2,2H3,(H,13,14).
What are the key properties of 4-methyl-N-prop-2-enyl-1-(thian-3-yl)imidazol-2-amine?
4-methyl-N-prop-2-enyl-1-(thian-3-yl)imidazol-2-amine has a molecular weight of 237.37 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-prop-2-enyl-1-(thian-3-yl)imidazol-2-amine is sourced from PubChem (CID 106582575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).