2-methyl-1-(3-sulfanylpropyl)guanidine

C5H13N3S — CID 15471323

IUPAC2-methyl-1-(3-sulfanylpropyl)guanidine
SMILESC/N=C(\N)NCCCS
InChIInChI=1S/C5H13N3S/c1-7-5(6)8-3-2-4-9/h9H,2-4H2,1H3,(H3,6,7,8)
InChIKeyKOYJHVSLUACZQK-UHFFFAOYSA-N
MW147.25 g/mol
LogP-0.16
Rot. Bonds3

About 2-methyl-1-(3-sulfanylpropyl)guanidine

2-methyl-1-(3-sulfanylpropyl)guanidine (PubChem CID 15471323) has the molecular formula C5H13N3S and a molecular weight of 147.25 g/mol. Its IUPAC name is 2-methyl-1-(3-sulfanylpropyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-(3-sulfanylpropyl)guanidine
PubChem CID15471323
Molecular FormulaC5H13N3S
Molecular Weight147.25 g/mol
Exact Mass147.08
IUPAC Name2-methyl-1-(3-sulfanylpropyl)guanidine
SMILESC/N=C(\N)NCCCS
InChIInChI=1S/C5H13N3S/c1-7-5(6)8-3-2-4-9/h9H,2-4H2,1H3,(H3,6,7,8)
InChIKeyKOYJHVSLUACZQK-UHFFFAOYSA-N
XLogP-0.16
TPSA50.41 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.25
LogP ≤ 5-0.16
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-methyl-1-(3-sulfanylpropyl)guanidine?
The IUPAC name of 2-methyl-1-(3-sulfanylpropyl)guanidine (CID 15471323) is 2-methyl-1-(3-sulfanylpropyl)guanidine.
What is the SMILES notation for 2-methyl-1-(3-sulfanylpropyl)guanidine?
The canonical SMILES for 2-methyl-1-(3-sulfanylpropyl)guanidine is C/N=C(\N)NCCCS.
What is the InChIKey of 2-methyl-1-(3-sulfanylpropyl)guanidine?
The InChIKey is KOYJHVSLUACZQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13N3S/c1-7-5(6)8-3-2-4-9/h9H,2-4H2,1H3,(H3,6,7,8).
What are the key properties of 2-methyl-1-(3-sulfanylpropyl)guanidine?
2-methyl-1-(3-sulfanylpropyl)guanidine has a molecular weight of 147.25 g/mol, XLogP of -0.16, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-sulfanylpropyl)guanidine is sourced from PubChem (CID 15471323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).