3-amino-2-butyl-1-methyl-1-(thiolan-3-yl)guanidine

C10H22N4S — CID 104883658

IUPAC3-amino-2-butyl-1-methyl-1-(thiolan-3-yl)guanidine
SMILESCCCC/N=C(\NN)N(C)C1CCSC1
InChIInChI=1S/C10H22N4S/c1-3-4-6-12-10(13-11)14(2)9-5-7-15-8-9/h9H,3-8,11H2,1-2H3,(H,12,13)
InChIKeyGYMRMSVTMSEESR-UHFFFAOYSA-N
MW230.38 g/mol
LogP1.04
Rot. Bonds4

About 3-amino-2-butyl-1-methyl-1-(thiolan-3-yl)guanidine

3-amino-2-butyl-1-methyl-1-(thiolan-3-yl)guanidine (PubChem CID 104883658) has the molecular formula C10H22N4S and a molecular weight of 230.38 g/mol. Its IUPAC name is 3-amino-2-butyl-1-methyl-1-(thiolan-3-yl)guanidine.

Molecular Properties

Compound Name3-amino-2-butyl-1-methyl-1-(thiolan-3-yl)guanidine
PubChem CID104883658
Molecular FormulaC10H22N4S
Molecular Weight230.38 g/mol
Exact Mass230.16
IUPAC Name3-amino-2-butyl-1-methyl-1-(thiolan-3-yl)guanidine
SMILESCCCC/N=C(\NN)N(C)C1CCSC1
InChIInChI=1S/C10H22N4S/c1-3-4-6-12-10(13-11)14(2)9-5-7-15-8-9/h9H,3-8,11H2,1-2H3,(H,12,13)
InChIKeyGYMRMSVTMSEESR-UHFFFAOYSA-N
XLogP1.04
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.38
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-butyl-1-methyl-1-(thiolan-3-yl)guanidine?
The IUPAC name of 3-amino-2-butyl-1-methyl-1-(thiolan-3-yl)guanidine (CID 104883658) is 3-amino-2-butyl-1-methyl-1-(thiolan-3-yl)guanidine.
What is the SMILES notation for 3-amino-2-butyl-1-methyl-1-(thiolan-3-yl)guanidine?
The canonical SMILES for 3-amino-2-butyl-1-methyl-1-(thiolan-3-yl)guanidine is CCCC/N=C(\NN)N(C)C1CCSC1.
What is the InChIKey of 3-amino-2-butyl-1-methyl-1-(thiolan-3-yl)guanidine?
The InChIKey is GYMRMSVTMSEESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N4S/c1-3-4-6-12-10(13-11)14(2)9-5-7-15-8-9/h9H,3-8,11H2,1-2H3,(H,12,13).
What are the key properties of 3-amino-2-butyl-1-methyl-1-(thiolan-3-yl)guanidine?
3-amino-2-butyl-1-methyl-1-(thiolan-3-yl)guanidine has a molecular weight of 230.38 g/mol, XLogP of 1.04, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-butyl-1-methyl-1-(thiolan-3-yl)guanidine is sourced from PubChem (CID 104883658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).