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

C9H17N3O2S — CID 62363764

IUPAC1-cyclopropyl-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine
SMILESN/C(=N\CC1CCS(=O)(=O)C1)NC1CC1
InChIInChI=1S/C9H17N3O2S/c10-9(12-8-1-2-8)11-5-7-3-4-15(13,14)6-7/h7-8H,1-6H2,(H3,10,11,12)
InChIKeyMNGMPKWOJQFGCT-UHFFFAOYSA-N
MW231.32 g/mol
LogP-0.51
Rot. Bonds3

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

1-cyclopropyl-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine (PubChem CID 62363764) has the molecular formula C9H17N3O2S and a molecular weight of 231.32 g/mol. Its IUPAC name is 1-cyclopropyl-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-cyclopropyl-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine
PubChem CID62363764
Molecular FormulaC9H17N3O2S
Molecular Weight231.32 g/mol
Exact Mass231.10
IUPAC Name1-cyclopropyl-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine
SMILESN/C(=N\CC1CCS(=O)(=O)C1)NC1CC1
InChIInChI=1S/C9H17N3O2S/c10-9(12-8-1-2-8)11-5-7-3-4-15(13,14)6-7/h7-8H,1-6H2,(H3,10,11,12)
InChIKeyMNGMPKWOJQFGCT-UHFFFAOYSA-N
XLogP-0.51
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 5-0.51
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-amino-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine
CID 64866444
1-(cyclobutylmethyl)-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine
CID 119118287
1-cyclopropyl-2-[(4-hydroxycyclohexyl)methyl]guanidine
CID 106136644
1-(1,1-dioxothian-4-yl)-2-propylguanidine
CID 62364853
1-(1,1-dioxothiolan-3-yl)-2-(2-methylpropyl)guanidine
CID 62361732
1-cyclobutyl-2-(cycloheptylmethyl)guanidine
CID 122097653
1-(1,1-dioxothian-3-yl)-2-ethylguanidine
CID 63922578
1-amino-2-[(1,1-dioxothiolan-3-yl)methyl]-3-propylguanidine
CID 104884208
1-cyclopropyl-2-[(3-hydroxycyclohexyl)methyl]guanidine
CID 103696907
N-cyclopropyl-N'-[(1,1-dioxothiolan-3-yl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 119131966
1-cyclopropyl-2-[(2-methylcyclopropyl)methyl]guanidine
CID 115600994

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine?
The IUPAC name of 1-cyclopropyl-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine (CID 62363764) is 1-cyclopropyl-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine.
What is the SMILES notation for 1-cyclopropyl-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine?
The canonical SMILES for 1-cyclopropyl-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine is N/C(=N\CC1CCS(=O)(=O)C1)NC1CC1.
What is the InChIKey of 1-cyclopropyl-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine?
The InChIKey is MNGMPKWOJQFGCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O2S/c10-9(12-8-1-2-8)11-5-7-3-4-15(13,14)6-7/h7-8H,1-6H2,(H3,10,11,12).
What are the key properties of 1-cyclopropyl-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine?
1-cyclopropyl-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine has a molecular weight of 231.32 g/mol, XLogP of -0.51, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine is sourced from PubChem (CID 62363764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).