methyl N-cyano-N'-(1-methylsulfanylpropan-2-yl)carbamimidothioate

C7H13N3S2 — CID 104863149

IUPACmethyl N-cyano-N'-(1-methylsulfanylpropan-2-yl)carbamimidothioate
SMILESCSCC(C)/N=C(/NC#N)SC
InChIInChI=1S/C7H13N3S2/c1-6(4-11-2)10-7(12-3)9-5-8/h6H,4H2,1-3H3,(H,9,10)
InChIKeyXTGRVCMJMDTPKP-UHFFFAOYSA-N
MW203.34 g/mol
LogP1.53
Rot. Bonds3

About methyl N-cyano-N'-(1-methylsulfanylpropan-2-yl)carbamimidothioate

methyl N-cyano-N'-(1-methylsulfanylpropan-2-yl)carbamimidothioate (PubChem CID 104863149) has the molecular formula C7H13N3S2 and a molecular weight of 203.34 g/mol. Its IUPAC name is methyl N-cyano-N'-(1-methylsulfanylpropan-2-yl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-(1-methylsulfanylpropan-2-yl)carbamimidothioate
PubChem CID104863149
Molecular FormulaC7H13N3S2
Molecular Weight203.34 g/mol
Exact Mass203.06
IUPAC Namemethyl N-cyano-N'-(1-methylsulfanylpropan-2-yl)carbamimidothioate
SMILESCSCC(C)/N=C(/NC#N)SC
InChIInChI=1S/C7H13N3S2/c1-6(4-11-2)10-7(12-3)9-5-8/h6H,4H2,1-3H3,(H,9,10)
InChIKeyXTGRVCMJMDTPKP-UHFFFAOYSA-N
XLogP1.53
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.34
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'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 N-cyano-N'-(1-methylsulfanylpropan-2-yl)carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-(1-methylsulfanylpropan-2-yl)carbamimidothioate (CID 104863149) is methyl N-cyano-N'-(1-methylsulfanylpropan-2-yl)carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-(1-methylsulfanylpropan-2-yl)carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-(1-methylsulfanylpropan-2-yl)carbamimidothioate is CSCC(C)/N=C(/NC#N)SC.
What is the InChIKey of methyl N-cyano-N'-(1-methylsulfanylpropan-2-yl)carbamimidothioate?
The InChIKey is XTGRVCMJMDTPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3S2/c1-6(4-11-2)10-7(12-3)9-5-8/h6H,4H2,1-3H3,(H,9,10).
What are the key properties of methyl N-cyano-N'-(1-methylsulfanylpropan-2-yl)carbamimidothioate?
methyl N-cyano-N'-(1-methylsulfanylpropan-2-yl)carbamimidothioate has a molecular weight of 203.34 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-(1-methylsulfanylpropan-2-yl)carbamimidothioate is sourced from PubChem (CID 104863149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).