methyl N'-[(2-ethylcyclopropyl)sulfanylcarbamoyl]carbamimidate

C8H15N3O2S — CID 21442005

IUPACmethyl N'-[(2-ethylcyclopropyl)sulfanylcarbamoyl]carbamimidate
SMILESCCC1CC1SNC(=O)/N=C(/N)OC
InChIInChI=1S/C8H15N3O2S/c1-3-5-4-6(5)14-11-8(12)10-7(9)13-2/h5-6H,3-4H2,1-2H3,(H3,9,10,11,12)
InChIKeyUSTBDUQYQDWTKZ-UHFFFAOYSA-N
MW217.29 g/mol
LogP1.10
Rot. Bonds3

About methyl N'-[(2-ethylcyclopropyl)sulfanylcarbamoyl]carbamimidate

methyl N'-[(2-ethylcyclopropyl)sulfanylcarbamoyl]carbamimidate (PubChem CID 21442005) has the molecular formula C8H15N3O2S and a molecular weight of 217.29 g/mol. Its IUPAC name is methyl N'-[(2-ethylcyclopropyl)sulfanylcarbamoyl]carbamimidate.

Molecular Properties

Compound Namemethyl N'-[(2-ethylcyclopropyl)sulfanylcarbamoyl]carbamimidate
PubChem CID21442005
Molecular FormulaC8H15N3O2S
Molecular Weight217.29 g/mol
Exact Mass217.09
IUPAC Namemethyl N'-[(2-ethylcyclopropyl)sulfanylcarbamoyl]carbamimidate
SMILESCCC1CC1SNC(=O)/N=C(/N)OC
InChIInChI=1S/C8H15N3O2S/c1-3-5-4-6(5)14-11-8(12)10-7(9)13-2/h5-6H,3-4H2,1-2H3,(H3,9,10,11,12)
InChIKeyUSTBDUQYQDWTKZ-UHFFFAOYSA-N
XLogP1.10
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 51.10
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'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl N'-(methylsulfanylcarbamoyl)carbamimidate
CID 21442387
ethyl (NZ)-N-[amino(methoxy)methylidene]carbamate
CID 22756468
ethyl N-carbamoyl-N'-(cyclohexylsulfanylcarbamoyl)carbamimidate
CID 173453261
methyl 3-propylcyclobutane-1-carboxylate
CID 97034582
methyl (NE)-N-[amino(ethoxy)methylidene]carbamate
CID 55285827
3,5-diethyl-2-methoxycarbonylcyclopentane-1-carboxylic acid
CID 21351497
methyl 2-(4-ethyl-2,3-dihydroxycyclopentyl)acetate
CID 146165035
methyl N'-(1-cyclopropylethenyl)carbamimidate
CID 155009487
1-(2-ethylcyclohexyl)-3-methoxypropan-2-one
CID 79417158
2-[[(1R,2R)-2-ethylcyclopropyl]amino]propanamide
CID 131206831
methyl 3-(2-ethylcyclohexyl)sulfonyl-2-methylpropanoate
CID 66114691
methyl (2S,4S,5S)-4,5-diethylpyrrolidine-2-carboxylate
CID 142507382

Frequently Asked Questions

What is the IUPAC name of methyl N'-[(2-ethylcyclopropyl)sulfanylcarbamoyl]carbamimidate?
The IUPAC name of methyl N'-[(2-ethylcyclopropyl)sulfanylcarbamoyl]carbamimidate (CID 21442005) is methyl N'-[(2-ethylcyclopropyl)sulfanylcarbamoyl]carbamimidate.
What is the SMILES notation for methyl N'-[(2-ethylcyclopropyl)sulfanylcarbamoyl]carbamimidate?
The canonical SMILES for methyl N'-[(2-ethylcyclopropyl)sulfanylcarbamoyl]carbamimidate is CCC1CC1SNC(=O)/N=C(/N)OC.
What is the InChIKey of methyl N'-[(2-ethylcyclopropyl)sulfanylcarbamoyl]carbamimidate?
The InChIKey is USTBDUQYQDWTKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O2S/c1-3-5-4-6(5)14-11-8(12)10-7(9)13-2/h5-6H,3-4H2,1-2H3,(H3,9,10,11,12).
What are the key properties of methyl N'-[(2-ethylcyclopropyl)sulfanylcarbamoyl]carbamimidate?
methyl N'-[(2-ethylcyclopropyl)sulfanylcarbamoyl]carbamimidate has a molecular weight of 217.29 g/mol, XLogP of 1.10, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[(2-ethylcyclopropyl)sulfanylcarbamoyl]carbamimidate is sourced from PubChem (CID 21442005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).