2-(4-sulfanylbutyl)guanidine

C5H13N3S — CID 3028496

IUPAC2-(4-sulfanylbutyl)guanidine
SMILESNC(N)=NCCCCS
InChIInChI=1S/C5H13N3S/c6-5(7)8-3-1-2-4-9/h9H,1-4H2,(H4,6,7,8)
InChIKeyWAWPNJRXSMKXGT-UHFFFAOYSA-N
MW147.25 g/mol
LogP-0.03
Rot. Bonds4

About 2-(4-sulfanylbutyl)guanidine

2-(4-sulfanylbutyl)guanidine (PubChem CID 3028496) has the molecular formula C5H13N3S and a molecular weight of 147.25 g/mol. Its IUPAC name is 2-(4-sulfanylbutyl)guanidine.

Molecular Properties

Compound Name2-(4-sulfanylbutyl)guanidine
PubChem CID3028496
Molecular FormulaC5H13N3S
Molecular Weight147.25 g/mol
Exact Mass147.08
IUPAC Name2-(4-sulfanylbutyl)guanidine
SMILESNC(N)=NCCCCS
InChIInChI=1S/C5H13N3S/c6-5(7)8-3-1-2-4-9/h9H,1-4H2,(H4,6,7,8)
InChIKeyWAWPNJRXSMKXGT-UHFFFAOYSA-N
XLogP-0.03
TPSA64.40 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.25
LogP ≤ 5-0.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-(4-sulfanylbutyl)guanidine?
The IUPAC name of 2-(4-sulfanylbutyl)guanidine (CID 3028496) is 2-(4-sulfanylbutyl)guanidine.
What is the SMILES notation for 2-(4-sulfanylbutyl)guanidine?
The canonical SMILES for 2-(4-sulfanylbutyl)guanidine is NC(N)=NCCCCS.
What is the InChIKey of 2-(4-sulfanylbutyl)guanidine?
The InChIKey is WAWPNJRXSMKXGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13N3S/c6-5(7)8-3-1-2-4-9/h9H,1-4H2,(H4,6,7,8).
What are the key properties of 2-(4-sulfanylbutyl)guanidine?
2-(4-sulfanylbutyl)guanidine has a molecular weight of 147.25 g/mol, XLogP of -0.03, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-sulfanylbutyl)guanidine is sourced from PubChem (CID 3028496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).