4-[3-(aminomethyl)imidazol-3-ium-1-yl]butane-1-thiol

C8H16N3S+ — CID 126665002

IUPAC4-[3-(aminomethyl)imidazol-3-ium-1-yl]butane-1-thiol
SMILESNC[n+]1ccn(CCCCS)c1
InChIInChI=1S/C8H15N3S/c9-7-11-5-4-10(8-11)3-1-2-6-12/h4-5,8H,1-3,6-7,9H2/p+1
InChIKeyHQCYRIWIOFAUSY-UHFFFAOYSA-O
MW186.30 g/mol
LogP0.40
Rot. Bonds5

About 4-[3-(aminomethyl)imidazol-3-ium-1-yl]butane-1-thiol

4-[3-(aminomethyl)imidazol-3-ium-1-yl]butane-1-thiol (PubChem CID 126665002) has the molecular formula C8H16N3S+ and a molecular weight of 186.30 g/mol. Its IUPAC name is 4-[3-(aminomethyl)imidazol-3-ium-1-yl]butane-1-thiol.

Molecular Properties

Compound Name4-[3-(aminomethyl)imidazol-3-ium-1-yl]butane-1-thiol
PubChem CID126665002
Molecular FormulaC8H16N3S+
Molecular Weight186.30 g/mol
Exact Mass186.11
IUPAC Name4-[3-(aminomethyl)imidazol-3-ium-1-yl]butane-1-thiol
SMILESNC[n+]1ccn(CCCCS)c1
InChIInChI=1S/C8H15N3S/c9-7-11-5-4-10(8-11)3-1-2-6-12/h4-5,8H,1-3,6-7,9H2/p+1
InChIKeyHQCYRIWIOFAUSY-UHFFFAOYSA-O
XLogP0.40
TPSA34.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.30
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(aminomethyl)imidazol-3-ium-1-yl]butane-1-thiol?
The IUPAC name of 4-[3-(aminomethyl)imidazol-3-ium-1-yl]butane-1-thiol (CID 126665002) is 4-[3-(aminomethyl)imidazol-3-ium-1-yl]butane-1-thiol.
What is the SMILES notation for 4-[3-(aminomethyl)imidazol-3-ium-1-yl]butane-1-thiol?
The canonical SMILES for 4-[3-(aminomethyl)imidazol-3-ium-1-yl]butane-1-thiol is NC[n+]1ccn(CCCCS)c1.
What is the InChIKey of 4-[3-(aminomethyl)imidazol-3-ium-1-yl]butane-1-thiol?
The InChIKey is HQCYRIWIOFAUSY-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H15N3S/c9-7-11-5-4-10(8-11)3-1-2-6-12/h4-5,8H,1-3,6-7,9H2/p+1.
What are the key properties of 4-[3-(aminomethyl)imidazol-3-ium-1-yl]butane-1-thiol?
4-[3-(aminomethyl)imidazol-3-ium-1-yl]butane-1-thiol has a molecular weight of 186.30 g/mol, XLogP of 0.40, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(aminomethyl)imidazol-3-ium-1-yl]butane-1-thiol is sourced from PubChem (CID 126665002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).