4-[3-(aminomethyl)-5-sulfanylphenyl]butanimidamide

C11H17N3S — CID 123740345

IUPAC4-[3-(aminomethyl)-5-sulfanylphenyl]butanimidamide
SMILES[H]/N=C(\N)CCCc1cc(S)cc(CN)c1
InChIInChI=1S/C11H17N3S/c12-7-9-4-8(5-10(15)6-9)2-1-3-11(13)14/h4-6,15H,1-3,7,12H2,(H3,13,14)
InChIKeyZZAVVSGIBBFBCS-UHFFFAOYSA-N
MW223.34 g/mol
LogP1.69
Rot. Bonds5

About 4-[3-(aminomethyl)-5-sulfanylphenyl]butanimidamide

4-[3-(aminomethyl)-5-sulfanylphenyl]butanimidamide (PubChem CID 123740345) has the molecular formula C11H17N3S and a molecular weight of 223.34 g/mol. Its IUPAC name is 4-[3-(aminomethyl)-5-sulfanylphenyl]butanimidamide.

Molecular Properties

Compound Name4-[3-(aminomethyl)-5-sulfanylphenyl]butanimidamide
PubChem CID123740345
Molecular FormulaC11H17N3S
Molecular Weight223.34 g/mol
Exact Mass223.11
IUPAC Name4-[3-(aminomethyl)-5-sulfanylphenyl]butanimidamide
SMILES[H]/N=C(\N)CCCc1cc(S)cc(CN)c1
InChIInChI=1S/C11H17N3S/c12-7-9-4-8(5-10(15)6-9)2-1-3-11(13)14/h4-6,15H,1-3,7,12H2,(H3,13,14)
InChIKeyZZAVVSGIBBFBCS-UHFFFAOYSA-N
XLogP1.69
TPSA75.89 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 51.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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)-5-sulfanylphenyl]butanimidamide?
The IUPAC name of 4-[3-(aminomethyl)-5-sulfanylphenyl]butanimidamide (CID 123740345) is 4-[3-(aminomethyl)-5-sulfanylphenyl]butanimidamide.
What is the SMILES notation for 4-[3-(aminomethyl)-5-sulfanylphenyl]butanimidamide?
The canonical SMILES for 4-[3-(aminomethyl)-5-sulfanylphenyl]butanimidamide is [H]/N=C(\N)CCCc1cc(S)cc(CN)c1.
What is the InChIKey of 4-[3-(aminomethyl)-5-sulfanylphenyl]butanimidamide?
The InChIKey is ZZAVVSGIBBFBCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3S/c12-7-9-4-8(5-10(15)6-9)2-1-3-11(13)14/h4-6,15H,1-3,7,12H2,(H3,13,14).
What are the key properties of 4-[3-(aminomethyl)-5-sulfanylphenyl]butanimidamide?
4-[3-(aminomethyl)-5-sulfanylphenyl]butanimidamide has a molecular weight of 223.34 g/mol, XLogP of 1.69, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(aminomethyl)-5-sulfanylphenyl]butanimidamide is sourced from PubChem (CID 123740345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).