1-butyl-2-[(3-hydroxythiolan-3-yl)methyl]guanidine

C10H21N3OS — CID 111601190

IUPAC1-butyl-2-[(3-hydroxythiolan-3-yl)methyl]guanidine
SMILESCCCCN/C(N)=N/CC1(O)CCSC1
InChIInChI=1S/C10H21N3OS/c1-2-3-5-12-9(11)13-7-10(14)4-6-15-8-10/h14H,2-8H2,1H3,(H3,11,12,13)
InChIKeyCWANDDFHXDXHLH-UHFFFAOYSA-N
MW231.36 g/mol
LogP0.56
Rot. Bonds5

About 1-butyl-2-[(3-hydroxythiolan-3-yl)methyl]guanidine

1-butyl-2-[(3-hydroxythiolan-3-yl)methyl]guanidine (PubChem CID 111601190) has the molecular formula C10H21N3OS and a molecular weight of 231.36 g/mol. Its IUPAC name is 1-butyl-2-[(3-hydroxythiolan-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-butyl-2-[(3-hydroxythiolan-3-yl)methyl]guanidine
PubChem CID111601190
Molecular FormulaC10H21N3OS
Molecular Weight231.36 g/mol
Exact Mass231.14
IUPAC Name1-butyl-2-[(3-hydroxythiolan-3-yl)methyl]guanidine
SMILESCCCCN/C(N)=N/CC1(O)CCSC1
InChIInChI=1S/C10H21N3OS/c1-2-3-5-12-9(11)13-7-10(14)4-6-15-8-10/h14H,2-8H2,1H3,(H3,11,12,13)
InChIKeyCWANDDFHXDXHLH-UHFFFAOYSA-N
XLogP0.56
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.36
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[(3-hydroxythiolan-3-yl)methyl]guanidine?
The IUPAC name of 1-butyl-2-[(3-hydroxythiolan-3-yl)methyl]guanidine (CID 111601190) is 1-butyl-2-[(3-hydroxythiolan-3-yl)methyl]guanidine.
What is the SMILES notation for 1-butyl-2-[(3-hydroxythiolan-3-yl)methyl]guanidine?
The canonical SMILES for 1-butyl-2-[(3-hydroxythiolan-3-yl)methyl]guanidine is CCCCN/C(N)=N/CC1(O)CCSC1.
What is the InChIKey of 1-butyl-2-[(3-hydroxythiolan-3-yl)methyl]guanidine?
The InChIKey is CWANDDFHXDXHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N3OS/c1-2-3-5-12-9(11)13-7-10(14)4-6-15-8-10/h14H,2-8H2,1H3,(H3,11,12,13).
What are the key properties of 1-butyl-2-[(3-hydroxythiolan-3-yl)methyl]guanidine?
1-butyl-2-[(3-hydroxythiolan-3-yl)methyl]guanidine has a molecular weight of 231.36 g/mol, XLogP of 0.56, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[(3-hydroxythiolan-3-yl)methyl]guanidine is sourced from PubChem (CID 111601190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).