1-cyclohexyl-2-(1,1-dioxothian-4-yl)guanidine

C12H23N3O2S — CID 62364730

IUPAC1-cyclohexyl-2-(1,1-dioxothian-4-yl)guanidine
SMILESN/C(=N\C1CCS(=O)(=O)CC1)NC1CCCCC1
InChIInChI=1S/C12H23N3O2S/c13-12(14-10-4-2-1-3-5-10)15-11-6-8-18(16,17)9-7-11/h10-11H,1-9H2,(H3,13,14,15)
InChIKeyKUWFQNHWPIZFKB-UHFFFAOYSA-N
MW273.40 g/mol
LogP0.80
Rot. Bonds2

About 1-cyclohexyl-2-(1,1-dioxothian-4-yl)guanidine

1-cyclohexyl-2-(1,1-dioxothian-4-yl)guanidine (PubChem CID 62364730) has the molecular formula C12H23N3O2S and a molecular weight of 273.40 g/mol. Its IUPAC name is 1-cyclohexyl-2-(1,1-dioxothian-4-yl)guanidine.

Molecular Properties

Compound Name1-cyclohexyl-2-(1,1-dioxothian-4-yl)guanidine
PubChem CID62364730
Molecular FormulaC12H23N3O2S
Molecular Weight273.40 g/mol
Exact Mass273.15
IUPAC Name1-cyclohexyl-2-(1,1-dioxothian-4-yl)guanidine
SMILESN/C(=N\C1CCS(=O)(=O)CC1)NC1CCCCC1
InChIInChI=1S/C12H23N3O2S/c13-12(14-10-4-2-1-3-5-10)15-11-6-8-18(16,17)9-7-11/h10-11H,1-9H2,(H3,13,14,15)
InChIKeyKUWFQNHWPIZFKB-UHFFFAOYSA-N
XLogP0.80
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 50.80
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-cyclopentyl-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine
CID 55063969
1-cyclopentyl-2-(1-ethylpiperidin-4-yl)guanidine
CID 55063922
2-cyclohexyl-1-(5-oxopyrrolidin-3-yl)guanidine
CID 106190225
1-cyclopropyl-2-(oxan-4-yl)guanidine
CID 62361761
1-(1,1-dioxothian-4-yl)-2-propylguanidine
CID 62364853
2-N-cycloheptyl-1-N-(1,1-dioxothiolan-3-yl)cyclopropane-1,2-dicarboxamide
CID 109138181
1-cycloheptyl-2-[(1R,2S)-2-cyclopropylcyclopropyl]guanidine
CID 122082390
N-cyclododecyl-1,1-dioxothian-4-amine
CID 43614936
2-cyclohexyl-1-(N'-cyclohexylcarbamimidoyl)guanidine
CID 68500912
N'-(1,1-dioxothian-4-yl)-2-methylpropanimidamide
CID 63175981
2-(1,1-dioxothian-3-yl)-1-hydroxyguanidine
CID 63916146
2-cyclopentyl-1-(3-ethylcyclohexyl)guanidine
CID 64750200

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-(1,1-dioxothian-4-yl)guanidine?
The IUPAC name of 1-cyclohexyl-2-(1,1-dioxothian-4-yl)guanidine (CID 62364730) is 1-cyclohexyl-2-(1,1-dioxothian-4-yl)guanidine.
What is the SMILES notation for 1-cyclohexyl-2-(1,1-dioxothian-4-yl)guanidine?
The canonical SMILES for 1-cyclohexyl-2-(1,1-dioxothian-4-yl)guanidine is N/C(=N\C1CCS(=O)(=O)CC1)NC1CCCCC1.
What is the InChIKey of 1-cyclohexyl-2-(1,1-dioxothian-4-yl)guanidine?
The InChIKey is KUWFQNHWPIZFKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O2S/c13-12(14-10-4-2-1-3-5-10)15-11-6-8-18(16,17)9-7-11/h10-11H,1-9H2,(H3,13,14,15).
What are the key properties of 1-cyclohexyl-2-(1,1-dioxothian-4-yl)guanidine?
1-cyclohexyl-2-(1,1-dioxothian-4-yl)guanidine has a molecular weight of 273.40 g/mol, XLogP of 0.80, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-(1,1-dioxothian-4-yl)guanidine is sourced from PubChem (CID 62364730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).