methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidothioate

C9H18N2O2S — CID 12715856

IUPACmethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidothioate
SMILES[H]/N=C(/CCNC(=O)OC(C)(C)C)SC
InChIInChI=1S/C9H18N2O2S/c1-9(2,3)13-8(12)11-6-5-7(10)14-4/h10H,5-6H2,1-4H3,(H,11,12)/b10-7-
InChIKeyLHGLCFBIVPQCJL-YFHOEESVSA-N
MW218.32 g/mol
LogP2.24
Rot. Bonds3

About methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidothioate

methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidothioate (PubChem CID 12715856) has the molecular formula C9H18N2O2S and a molecular weight of 218.32 g/mol. Its IUPAC name is methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidothioate.

Molecular Properties

Compound Namemethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidothioate
PubChem CID12715856
Molecular FormulaC9H18N2O2S
Molecular Weight218.32 g/mol
Exact Mass218.11
IUPAC Namemethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidothioate
SMILES[H]/N=C(/CCNC(=O)OC(C)(C)C)SC
InChIInChI=1S/C9H18N2O2S/c1-9(2,3)13-8(12)11-6-5-7(10)14-4/h10H,5-6H2,1-4H3,(H,11,12)/b10-7-
InChIKeyLHGLCFBIVPQCJL-YFHOEESVSA-N
XLogP2.24
TPSA62.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

methyl 2-imino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate
CID 145406631
tert-butyl N-(4-iminopentyl)carbamate
CID 159038278
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11687095
tert-butyl N-(3-hydroxybut-3-enyl)carbamate
CID 45091853
3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;molecular hydrogen
CID 143124264
tert-butyl N-(4-chloro-3-oxobutyl)carbamate
CID 104700691
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanimidate
CID 89216603
[(E)-2-bromoprop-1-enyl] 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethanimidothioate
CID 155037409
tert-butyl N-(3-hydroxypent-3-enyl)carbamate
CID 118047416
tert-butyl N-(4-amino-3-oxobutyl)carbamate
CID 96619413
tert-butyl N-[3-oxo-3-(sulfanylamino)propyl]carbamate
CID 91112979
acetic acid;tert-butyl N-(5-amino-5-iminopentyl)carbamate
CID 167720461

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidothioate?
The IUPAC name of methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidothioate (CID 12715856) is methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidothioate.
What is the SMILES notation for methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidothioate?
The canonical SMILES for methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidothioate is [H]/N=C(/CCNC(=O)OC(C)(C)C)SC.
What is the InChIKey of methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidothioate?
The InChIKey is LHGLCFBIVPQCJL-YFHOEESVSA-N. The full InChI is InChI=1S/C9H18N2O2S/c1-9(2,3)13-8(12)11-6-5-7(10)14-4/h10H,5-6H2,1-4H3,(H,11,12)/b10-7-.
What are the key properties of methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidothioate?
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidothioate has a molecular weight of 218.32 g/mol, XLogP of 2.24, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidothioate is sourced from PubChem (CID 12715856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).