methyl carbamimidothioate;1-methylpyrrolidine

C7H17N3S — CID 159569099

IUPACmethyl carbamimidothioate;1-methylpyrrolidine
SMILESCN1CCCC1.[H]/N=C(/N)SC
InChIInChI=1S/C5H11N.C2H6N2S/c1-6-4-2-3-5-6;1-5-2(3)4/h2-5H2,1H3;1H3,(H3,3,4)
InChIKeyMHOWHSAHKLBYRK-UHFFFAOYSA-N
MW175.30 g/mol
LogP0.95
Rot. Bonds

About methyl carbamimidothioate;1-methylpyrrolidine

methyl carbamimidothioate;1-methylpyrrolidine (PubChem CID 159569099) has the molecular formula C7H17N3S and a molecular weight of 175.30 g/mol. Its IUPAC name is methyl carbamimidothioate;1-methylpyrrolidine.

Molecular Properties

Compound Namemethyl carbamimidothioate;1-methylpyrrolidine
PubChem CID159569099
Molecular FormulaC7H17N3S
Molecular Weight175.30 g/mol
Exact Mass175.11
IUPAC Namemethyl carbamimidothioate;1-methylpyrrolidine
SMILESCN1CCCC1.[H]/N=C(/N)SC
InChIInChI=1S/C5H11N.C2H6N2S/c1-6-4-2-3-5-6;1-5-2(3)4/h2-5H2,1H3;1H3,(H3,3,4)
InChIKeyMHOWHSAHKLBYRK-UHFFFAOYSA-N
XLogP0.95
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.30
LogP ≤ 50.95
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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Frequently Asked Questions

What is the IUPAC name of methyl carbamimidothioate;1-methylpyrrolidine?
The IUPAC name of methyl carbamimidothioate;1-methylpyrrolidine (CID 159569099) is methyl carbamimidothioate;1-methylpyrrolidine.
What is the SMILES notation for methyl carbamimidothioate;1-methylpyrrolidine?
The canonical SMILES for methyl carbamimidothioate;1-methylpyrrolidine is CN1CCCC1.[H]/N=C(/N)SC.
What is the InChIKey of methyl carbamimidothioate;1-methylpyrrolidine?
The InChIKey is MHOWHSAHKLBYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11N.C2H6N2S/c1-6-4-2-3-5-6;1-5-2(3)4/h2-5H2,1H3;1H3,(H3,3,4).
What are the key properties of methyl carbamimidothioate;1-methylpyrrolidine?
methyl carbamimidothioate;1-methylpyrrolidine has a molecular weight of 175.30 g/mol, XLogP of 0.95, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl carbamimidothioate;1-methylpyrrolidine is sourced from PubChem (CID 159569099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).