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

C9H18N4O2S — CID 104884953

IUPAC1-amino-2-cyclopropyl-3-(3-methyl-1,1-dioxothiolan-3-yl)guanidine
SMILESCC1(N/C(=N/C2CC2)NN)CCS(=O)(=O)C1
InChIInChI=1S/C9H18N4O2S/c1-9(4-5-16(14,15)6-9)12-8(13-10)11-7-2-3-7/h7H,2-6,10H2,1H3,(H2,11,12,13)
InChIKeyNGVYIIOISLTRFP-UHFFFAOYSA-N
MW246.34 g/mol
LogP-0.87
Rot. Bonds2

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

1-amino-2-cyclopropyl-3-(3-methyl-1,1-dioxothiolan-3-yl)guanidine (PubChem CID 104884953) has the molecular formula C9H18N4O2S and a molecular weight of 246.34 g/mol. Its IUPAC name is 1-amino-2-cyclopropyl-3-(3-methyl-1,1-dioxothiolan-3-yl)guanidine.

Molecular Properties

Compound Name1-amino-2-cyclopropyl-3-(3-methyl-1,1-dioxothiolan-3-yl)guanidine
PubChem CID104884953
Molecular FormulaC9H18N4O2S
Molecular Weight246.34 g/mol
Exact Mass246.12
IUPAC Name1-amino-2-cyclopropyl-3-(3-methyl-1,1-dioxothiolan-3-yl)guanidine
SMILESCC1(N/C(=N/C2CC2)NN)CCS(=O)(=O)C1
InChIInChI=1S/C9H18N4O2S/c1-9(4-5-16(14,15)6-9)12-8(13-10)11-7-2-3-7/h7H,2-6,10H2,1H3,(H2,11,12,13)
InChIKeyNGVYIIOISLTRFP-UHFFFAOYSA-N
XLogP-0.87
TPSA96.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.34
LogP ≤ 5-0.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-N-(3-methyl-1,1-dioxothiolan-3-yl)cyclopropane-1-carboxamide
CID 65464423
[(3R)-3-methyl-1,1-dioxothiolan-3-yl]carbamodithioic acid
CID 7058895
1-cyclopentyl-3-(3-methyl-1,1-dioxothiolan-3-yl)urea
CID 113257455
2-hydroxy-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
CID 16768977
[(3S)-3-methyl-1,1-dioxothiolan-3-yl]carbamothioylsulfanyl N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]carbamodithioate
CID 51496111
1,1-dimethyl-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]thiourea
CID 7178379
3-amino-N-(3-methyl-1,1-dioxothiolan-3-yl)cyclohexane-1-carboxamide;hydrochloride
CID 119684491
2-(1-aminocyclopentyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
CID 64685407
3-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide
CID 43697281
N-(3-methyl-1,1-dioxothiolan-3-yl)-2-sulfanylpropanamide
CID 107027169
4-N-(3-methyl-1,1-dioxothiolan-3-yl)cyclohexane-1,4-diamine
CID 79724714
N,3-dimethyl-1,1-dioxothiolan-3-amine;hydrochloride
CID 18559021

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-cyclopropyl-3-(3-methyl-1,1-dioxothiolan-3-yl)guanidine?
The IUPAC name of 1-amino-2-cyclopropyl-3-(3-methyl-1,1-dioxothiolan-3-yl)guanidine (CID 104884953) is 1-amino-2-cyclopropyl-3-(3-methyl-1,1-dioxothiolan-3-yl)guanidine.
What is the SMILES notation for 1-amino-2-cyclopropyl-3-(3-methyl-1,1-dioxothiolan-3-yl)guanidine?
The canonical SMILES for 1-amino-2-cyclopropyl-3-(3-methyl-1,1-dioxothiolan-3-yl)guanidine is CC1(N/C(=N/C2CC2)NN)CCS(=O)(=O)C1.
What is the InChIKey of 1-amino-2-cyclopropyl-3-(3-methyl-1,1-dioxothiolan-3-yl)guanidine?
The InChIKey is NGVYIIOISLTRFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4O2S/c1-9(4-5-16(14,15)6-9)12-8(13-10)11-7-2-3-7/h7H,2-6,10H2,1H3,(H2,11,12,13).
What are the key properties of 1-amino-2-cyclopropyl-3-(3-methyl-1,1-dioxothiolan-3-yl)guanidine?
1-amino-2-cyclopropyl-3-(3-methyl-1,1-dioxothiolan-3-yl)guanidine has a molecular weight of 246.34 g/mol, XLogP of -0.87, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-cyclopropyl-3-(3-methyl-1,1-dioxothiolan-3-yl)guanidine is sourced from PubChem (CID 104884953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).