1-amino-3-butyl-2-[(1,1-dioxothiolan-2-yl)methyl]guanidine

C10H22N4O2S — CID 104887516

IUPAC1-amino-3-butyl-2-[(1,1-dioxothiolan-2-yl)methyl]guanidine
SMILESCCCCN/C(=N\CC1CCCS1(=O)=O)NN
InChIInChI=1S/C10H22N4O2S/c1-2-3-6-12-10(14-11)13-8-9-5-4-7-17(9,15)16/h9H,2-8,11H2,1H3,(H2,12,13,14)
InChIKeyGKGXRYCQSHIFSR-UHFFFAOYSA-N
MW262.38 g/mol
LogP-0.23
Rot. Bonds5

About 1-amino-3-butyl-2-[(1,1-dioxothiolan-2-yl)methyl]guanidine

1-amino-3-butyl-2-[(1,1-dioxothiolan-2-yl)methyl]guanidine (PubChem CID 104887516) has the molecular formula C10H22N4O2S and a molecular weight of 262.38 g/mol. Its IUPAC name is 1-amino-3-butyl-2-[(1,1-dioxothiolan-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-amino-3-butyl-2-[(1,1-dioxothiolan-2-yl)methyl]guanidine
PubChem CID104887516
Molecular FormulaC10H22N4O2S
Molecular Weight262.38 g/mol
Exact Mass262.15
IUPAC Name1-amino-3-butyl-2-[(1,1-dioxothiolan-2-yl)methyl]guanidine
SMILESCCCCN/C(=N\CC1CCCS1(=O)=O)NN
InChIInChI=1S/C10H22N4O2S/c1-2-3-6-12-10(14-11)13-8-9-5-4-7-17(9,15)16/h9H,2-8,11H2,1H3,(H2,12,13,14)
InChIKeyGKGXRYCQSHIFSR-UHFFFAOYSA-N
XLogP-0.23
TPSA96.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 5-0.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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Related Compounds

1-amino-2-[(1,1-dioxothiolan-2-yl)methyl]-3-(3-methoxypropyl)guanidine
CID 104887521
2-[[(2S)-1,1-dioxothiolan-2-yl]methyl]-1,3-diethylguanidine
CID 99629255
1-amino-3-butyl-2-(thiolan-2-ylmethyl)guanidine
CID 104887495
1-amino-3-butyl-2-[(1-methylpiperidin-3-yl)methyl]guanidine
CID 104884773
1-butyl-3-[[(2S)-1,1-dioxothiolan-2-yl]methyl]urea
CID 97027617
N'-[(1,1-dioxothiolan-2-yl)methyl]butanimidamide
CID 81047055
1-amino-2-[(1,1-dioxothiolan-3-yl)methyl]-3-propylguanidine
CID 104884208
1-amino-3-butyl-2-(oxolan-3-ylmethyl)guanidine
CID 104882633
1-[[(2S)-1,1-dioxothiolan-2-yl]methyl]-3-pentylurea
CID 97027573
1-amino-2,3-dibutylguanidine
CID 116511844
1-amino-3-butyl-2-(2-methylpropyl)guanidine
CID 104882833
N-[(1,1-dioxothiolan-2-yl)methyl]pentan-1-amine
CID 81039195

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-butyl-2-[(1,1-dioxothiolan-2-yl)methyl]guanidine?
The IUPAC name of 1-amino-3-butyl-2-[(1,1-dioxothiolan-2-yl)methyl]guanidine (CID 104887516) is 1-amino-3-butyl-2-[(1,1-dioxothiolan-2-yl)methyl]guanidine.
What is the SMILES notation for 1-amino-3-butyl-2-[(1,1-dioxothiolan-2-yl)methyl]guanidine?
The canonical SMILES for 1-amino-3-butyl-2-[(1,1-dioxothiolan-2-yl)methyl]guanidine is CCCCN/C(=N\CC1CCCS1(=O)=O)NN.
What is the InChIKey of 1-amino-3-butyl-2-[(1,1-dioxothiolan-2-yl)methyl]guanidine?
The InChIKey is GKGXRYCQSHIFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N4O2S/c1-2-3-6-12-10(14-11)13-8-9-5-4-7-17(9,15)16/h9H,2-8,11H2,1H3,(H2,12,13,14).
What are the key properties of 1-amino-3-butyl-2-[(1,1-dioxothiolan-2-yl)methyl]guanidine?
1-amino-3-butyl-2-[(1,1-dioxothiolan-2-yl)methyl]guanidine has a molecular weight of 262.38 g/mol, XLogP of -0.23, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-butyl-2-[(1,1-dioxothiolan-2-yl)methyl]guanidine is sourced from PubChem (CID 104887516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).