1-amino-3-(3-ethoxypropyl)-2-(thian-4-ylmethyl)guanidine

C12H26N4OS — CID 104888608

IUPAC1-amino-3-(3-ethoxypropyl)-2-(thian-4-ylmethyl)guanidine
SMILESCCOCCCN/C(=N\CC1CCSCC1)NN
InChIInChI=1S/C12H26N4OS/c1-2-17-7-3-6-14-12(16-13)15-10-11-4-8-18-9-5-11/h11H,2-10,13H2,1H3,(H2,14,15,16)
InChIKeyWKZVMPODZABBLV-UHFFFAOYSA-N
MW274.43 g/mol
LogP0.97
Rot. Bonds7

About 1-amino-3-(3-ethoxypropyl)-2-(thian-4-ylmethyl)guanidine

1-amino-3-(3-ethoxypropyl)-2-(thian-4-ylmethyl)guanidine (PubChem CID 104888608) has the molecular formula C12H26N4OS and a molecular weight of 274.43 g/mol. Its IUPAC name is 1-amino-3-(3-ethoxypropyl)-2-(thian-4-ylmethyl)guanidine.

Molecular Properties

Compound Name1-amino-3-(3-ethoxypropyl)-2-(thian-4-ylmethyl)guanidine
PubChem CID104888608
Molecular FormulaC12H26N4OS
Molecular Weight274.43 g/mol
Exact Mass274.18
IUPAC Name1-amino-3-(3-ethoxypropyl)-2-(thian-4-ylmethyl)guanidine
SMILESCCOCCCN/C(=N\CC1CCSCC1)NN
InChIInChI=1S/C12H26N4OS/c1-2-17-7-3-6-14-12(16-13)15-10-11-4-8-18-9-5-11/h11H,2-10,13H2,1H3,(H2,14,15,16)
InChIKeyWKZVMPODZABBLV-UHFFFAOYSA-N
XLogP0.97
TPSA71.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 50.97
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-3-(3-ethoxypropyl)-2-[(1-ethylpiperidin-4-yl)methyl]guanidine
CID 104885124
2-(cyclopropylmethyl)-1-(3-ethoxypropyl)-3-ethylguanidine
CID 111222685
1-amino-3-(3-ethoxypropyl)-2-(oxolan-2-ylmethyl)guanidine
CID 104883123
1-amino-2-[(1-ethylpiperidin-4-yl)methyl]-3-(3-methoxypropyl)guanidine
CID 104885128
1-amino-3-(3-ethoxypropyl)-2-[(4-ethylmorpholin-2-yl)methyl]guanidine
CID 104921113
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-amino-3-(3-ethoxypropyl)guanidine
CID 104887197
1-amino-3-(3-ethoxypropyl)-2-(2-methyl-3-methylsulfanylpropyl)guanidine
CID 104886195
1-amino-3-(3-ethoxypropyl)-2-(3-methylsulfonylpropyl)guanidine
CID 104884681
1-amino-2-[[1-(dimethylamino)cyclopentyl]methyl]-3-(3-ethoxypropyl)guanidine
CID 104888113
1-amino-3-(3-ethoxypropyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 104888188
1-amino-3-butyl-2-(thiolan-2-ylmethyl)guanidine
CID 104887495
2-(cyclopropylmethyl)-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine
CID 111405529

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(3-ethoxypropyl)-2-(thian-4-ylmethyl)guanidine?
The IUPAC name of 1-amino-3-(3-ethoxypropyl)-2-(thian-4-ylmethyl)guanidine (CID 104888608) is 1-amino-3-(3-ethoxypropyl)-2-(thian-4-ylmethyl)guanidine.
What is the SMILES notation for 1-amino-3-(3-ethoxypropyl)-2-(thian-4-ylmethyl)guanidine?
The canonical SMILES for 1-amino-3-(3-ethoxypropyl)-2-(thian-4-ylmethyl)guanidine is CCOCCCN/C(=N\CC1CCSCC1)NN.
What is the InChIKey of 1-amino-3-(3-ethoxypropyl)-2-(thian-4-ylmethyl)guanidine?
The InChIKey is WKZVMPODZABBLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N4OS/c1-2-17-7-3-6-14-12(16-13)15-10-11-4-8-18-9-5-11/h11H,2-10,13H2,1H3,(H2,14,15,16).
What are the key properties of 1-amino-3-(3-ethoxypropyl)-2-(thian-4-ylmethyl)guanidine?
1-amino-3-(3-ethoxypropyl)-2-(thian-4-ylmethyl)guanidine has a molecular weight of 274.43 g/mol, XLogP of 0.97, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(3-ethoxypropyl)-2-(thian-4-ylmethyl)guanidine is sourced from PubChem (CID 104888608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).