2-[[(2S)-1,1-dioxothiolan-2-yl]methyl]-1,3-diethylguanidine

C10H21N3O2S — CID 99629255

IUPAC2-[[(2S)-1,1-dioxothiolan-2-yl]methyl]-1,3-diethylguanidine
SMILESCCNC(=NC[C@@H]1CCCS1(=O)=O)NCC
InChIInChI=1S/C10H21N3O2S/c1-3-11-10(12-4-2)13-8-9-6-5-7-16(9,14)15/h9H,3-8H2,1-2H3,(H2,11,12,13)/t9-/m0/s1
InChIKeyTVNCHXIGBHBGQL-VIFPVBQESA-N
MW247.36 g/mol
LogP0.14
Rot. Bonds4

About 2-[[(2S)-1,1-dioxothiolan-2-yl]methyl]-1,3-diethylguanidine

2-[[(2S)-1,1-dioxothiolan-2-yl]methyl]-1,3-diethylguanidine (PubChem CID 99629255) has the molecular formula C10H21N3O2S and a molecular weight of 247.36 g/mol. Its IUPAC name is 2-[[(2S)-1,1-dioxothiolan-2-yl]methyl]-1,3-diethylguanidine.

Molecular Properties

Compound Name2-[[(2S)-1,1-dioxothiolan-2-yl]methyl]-1,3-diethylguanidine
PubChem CID99629255
Molecular FormulaC10H21N3O2S
Molecular Weight247.36 g/mol
Exact Mass247.14
IUPAC Name2-[[(2S)-1,1-dioxothiolan-2-yl]methyl]-1,3-diethylguanidine
SMILESCCNC(=NC[C@@H]1CCCS1(=O)=O)NCC
InChIInChI=1S/C10H21N3O2S/c1-3-11-10(12-4-2)13-8-9-6-5-7-16(9,14)15/h9H,3-8H2,1-2H3,(H2,11,12,13)/t9-/m0/s1
InChIKeyTVNCHXIGBHBGQL-VIFPVBQESA-N
XLogP0.14
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-amino-3-butyl-2-[(1,1-dioxothiolan-2-yl)methyl]guanidine
CID 104887516
N'-[(1,1-dioxothiolan-2-yl)methyl]butanimidamide
CID 81047055
1-amino-2-[(1,1-dioxothiolan-2-yl)methyl]-3-(3-methoxypropyl)guanidine
CID 104887521
methyl N-cyano-N'-[(1,1-dioxothiolan-2-yl)methyl]carbamimidothioate
CID 81039417
ethyl N-[(1,1-dioxothiolan-2-yl)methyl]carbamate
CID 81046471
2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-pentylguanidine;hydroiodide
CID 111128616
2-(cyclopropylmethyl)-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 111870199
1-(4-cyclopentylbutyl)-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111608625
1-butyl-3-[[(2S)-1,1-dioxothiolan-2-yl]methyl]urea
CID 97027617
N-[2-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]acetamide
CID 111137421
1-[[(2S)-1,1-dioxothiolan-2-yl]methyl]-3-pentylurea
CID 97027573
2-[(1,1-dioxothiolan-2-yl)methylcarbamoylamino]pentanoic acid
CID 81040665

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1,1-dioxothiolan-2-yl]methyl]-1,3-diethylguanidine?
The IUPAC name of 2-[[(2S)-1,1-dioxothiolan-2-yl]methyl]-1,3-diethylguanidine (CID 99629255) is 2-[[(2S)-1,1-dioxothiolan-2-yl]methyl]-1,3-diethylguanidine.
What is the SMILES notation for 2-[[(2S)-1,1-dioxothiolan-2-yl]methyl]-1,3-diethylguanidine?
The canonical SMILES for 2-[[(2S)-1,1-dioxothiolan-2-yl]methyl]-1,3-diethylguanidine is CCNC(=NC[C@@H]1CCCS1(=O)=O)NCC.
What is the InChIKey of 2-[[(2S)-1,1-dioxothiolan-2-yl]methyl]-1,3-diethylguanidine?
The InChIKey is TVNCHXIGBHBGQL-VIFPVBQESA-N. The full InChI is InChI=1S/C10H21N3O2S/c1-3-11-10(12-4-2)13-8-9-6-5-7-16(9,14)15/h9H,3-8H2,1-2H3,(H2,11,12,13)/t9-/m0/s1.
What are the key properties of 2-[[(2S)-1,1-dioxothiolan-2-yl]methyl]-1,3-diethylguanidine?
2-[[(2S)-1,1-dioxothiolan-2-yl]methyl]-1,3-diethylguanidine has a molecular weight of 247.36 g/mol, XLogP of 0.14, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1,1-dioxothiolan-2-yl]methyl]-1,3-diethylguanidine is sourced from PubChem (CID 99629255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).