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

C10H22N4O3S — CID 104887521

IUPAC1-amino-2-[(1,1-dioxothiolan-2-yl)methyl]-3-(3-methoxypropyl)guanidine
SMILESCOCCCN/C(=N\CC1CCCS1(=O)=O)NN
InChIInChI=1S/C10H22N4O3S/c1-17-6-3-5-12-10(14-11)13-8-9-4-2-7-18(9,15)16/h9H,2-8,11H2,1H3,(H2,12,13,14)
InChIKeyOZUJVGPPEXBNIX-UHFFFAOYSA-N
MW278.38 g/mol
LogP-0.99
Rot. Bonds6

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

1-amino-2-[(1,1-dioxothiolan-2-yl)methyl]-3-(3-methoxypropyl)guanidine (PubChem CID 104887521) has the molecular formula C10H22N4O3S and a molecular weight of 278.38 g/mol. Its IUPAC name is 1-amino-2-[(1,1-dioxothiolan-2-yl)methyl]-3-(3-methoxypropyl)guanidine.

Molecular Properties

Compound Name1-amino-2-[(1,1-dioxothiolan-2-yl)methyl]-3-(3-methoxypropyl)guanidine
PubChem CID104887521
Molecular FormulaC10H22N4O3S
Molecular Weight278.38 g/mol
Exact Mass278.14
IUPAC Name1-amino-2-[(1,1-dioxothiolan-2-yl)methyl]-3-(3-methoxypropyl)guanidine
SMILESCOCCCN/C(=N\CC1CCCS1(=O)=O)NN
InChIInChI=1S/C10H22N4O3S/c1-17-6-3-5-12-10(14-11)13-8-9-4-2-7-18(9,15)16/h9H,2-8,11H2,1H3,(H2,12,13,14)
InChIKeyOZUJVGPPEXBNIX-UHFFFAOYSA-N
XLogP-0.99
TPSA105.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 5-0.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-3-butyl-2-[(1,1-dioxothiolan-2-yl)methyl]guanidine
CID 104887516
2-[[(2S)-1,1-dioxothiolan-2-yl]methyl]-1,3-diethylguanidine
CID 99629255
1-amino-2-[(1-ethylpiperidin-4-yl)methyl]-3-(3-methoxypropyl)guanidine
CID 104885128
1-amino-2-(2-methoxypropyl)-3-(3-methoxypropyl)guanidine
CID 102702156
1-amino-3-(2-cyclobutylethyl)-2-(3-methoxypropyl)guanidine
CID 104888654
1-amino-3-(3-ethoxypropyl)-2-(oxolan-2-ylmethyl)guanidine
CID 104883123
1-amino-2-(1,4-dioxan-2-ylmethyl)-3-(2-methoxyethyl)guanidine
CID 104884346
1-amino-3-(3-methoxypropyl)-2-(2-piperidin-1-ylpropyl)guanidine
CID 104885276
1-amino-2-(3-cyclopentylpropyl)-3-(2-methoxyethyl)guanidine
CID 106013168
3-[[hydrazinyl-(3-methoxypropylamino)methylidene]amino]-N,2,2-trimethylpropanamide
CID 106280948
1-amino-3-(3-ethoxypropyl)-2-(thian-4-ylmethyl)guanidine
CID 104888608
1-ethyl-3-(3-methoxypropyl)-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine
CID 110976863

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-[(1,1-dioxothiolan-2-yl)methyl]-3-(3-methoxypropyl)guanidine?
The IUPAC name of 1-amino-2-[(1,1-dioxothiolan-2-yl)methyl]-3-(3-methoxypropyl)guanidine (CID 104887521) is 1-amino-2-[(1,1-dioxothiolan-2-yl)methyl]-3-(3-methoxypropyl)guanidine.
What is the SMILES notation for 1-amino-2-[(1,1-dioxothiolan-2-yl)methyl]-3-(3-methoxypropyl)guanidine?
The canonical SMILES for 1-amino-2-[(1,1-dioxothiolan-2-yl)methyl]-3-(3-methoxypropyl)guanidine is COCCCN/C(=N\CC1CCCS1(=O)=O)NN.
What is the InChIKey of 1-amino-2-[(1,1-dioxothiolan-2-yl)methyl]-3-(3-methoxypropyl)guanidine?
The InChIKey is OZUJVGPPEXBNIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N4O3S/c1-17-6-3-5-12-10(14-11)13-8-9-4-2-7-18(9,15)16/h9H,2-8,11H2,1H3,(H2,12,13,14).
What are the key properties of 1-amino-2-[(1,1-dioxothiolan-2-yl)methyl]-3-(3-methoxypropyl)guanidine?
1-amino-2-[(1,1-dioxothiolan-2-yl)methyl]-3-(3-methoxypropyl)guanidine has a molecular weight of 278.38 g/mol, XLogP of -0.99, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-[(1,1-dioxothiolan-2-yl)methyl]-3-(3-methoxypropyl)guanidine is sourced from PubChem (CID 104887521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).