1-(1,1-dioxothiolan-3-yl)-2-(2-methylpropyl)guanidine

C9H19N3O2S — CID 62361732

IUPAC1-(1,1-dioxothiolan-3-yl)-2-(2-methylpropyl)guanidine
SMILESCC(C)C/N=C(\N)NC1CCS(=O)(=O)C1
InChIInChI=1S/C9H19N3O2S/c1-7(2)5-11-9(10)12-8-3-4-15(13,14)6-8/h7-8H,3-6H2,1-2H3,(H3,10,11,12)
InChIKeyWRVPYMPYXUIDQV-UHFFFAOYSA-N
MW233.34 g/mol
LogP-0.27
Rot. Bonds3

About 1-(1,1-dioxothiolan-3-yl)-2-(2-methylpropyl)guanidine

1-(1,1-dioxothiolan-3-yl)-2-(2-methylpropyl)guanidine (PubChem CID 62361732) has the molecular formula C9H19N3O2S and a molecular weight of 233.34 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-2-(2-methylpropyl)guanidine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-2-(2-methylpropyl)guanidine
PubChem CID62361732
Molecular FormulaC9H19N3O2S
Molecular Weight233.34 g/mol
Exact Mass233.12
IUPAC Name1-(1,1-dioxothiolan-3-yl)-2-(2-methylpropyl)guanidine
SMILESCC(C)C/N=C(\N)NC1CCS(=O)(=O)C1
InChIInChI=1S/C9H19N3O2S/c1-7(2)5-11-9(10)12-8-3-4-15(13,14)6-8/h7-8H,3-6H2,1-2H3,(H3,10,11,12)
InChIKeyWRVPYMPYXUIDQV-UHFFFAOYSA-N
XLogP-0.27
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 5-0.27
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-(1,1-dioxothian-3-yl)-2-ethylguanidine
CID 63922578
(2R)-2-amino-N-(1,1-dioxothiolan-3-yl)propanamide
CID 78972072
1-(1,1-dioxothian-4-yl)-2-propylguanidine
CID 62364853
1-cyclopropyl-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine
CID 62363764
3-[[amino-(6-methylheptan-2-ylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide;hydroiodide
CID 111062506
2-amino-N-(1,1-dioxothiolan-3-yl)-3-methylbutanamide
CID 24698207
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-methylbutyl)guanidine
CID 111143342
N-(3-methylbut-1-en-2-yl)-1,1-dioxothiolan-3-amine
CID 170117431
1-cyclopentyl-2-[(1,1-dioxothiolan-3-yl)methyl]guanidine
CID 55063969
1-cyclopropyl-2-[(2R)-2-hydroxypropyl]guanidine
CID 131134548
N-(1,1-dioxothian-3-yl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
CID 77013110
O-(4-methylpentyl) N-(1,1-dioxothiolan-3-yl)carbamothioate
CID 43827824

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-2-(2-methylpropyl)guanidine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-2-(2-methylpropyl)guanidine (CID 62361732) is 1-(1,1-dioxothiolan-3-yl)-2-(2-methylpropyl)guanidine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-2-(2-methylpropyl)guanidine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-2-(2-methylpropyl)guanidine is CC(C)C/N=C(\N)NC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-2-(2-methylpropyl)guanidine?
The InChIKey is WRVPYMPYXUIDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3O2S/c1-7(2)5-11-9(10)12-8-3-4-15(13,14)6-8/h7-8H,3-6H2,1-2H3,(H3,10,11,12).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-2-(2-methylpropyl)guanidine?
1-(1,1-dioxothiolan-3-yl)-2-(2-methylpropyl)guanidine has a molecular weight of 233.34 g/mol, XLogP of -0.27, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-2-(2-methylpropyl)guanidine is sourced from PubChem (CID 62361732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).