benzyl N-cyano-N'-propan-2-ylcarbamimidothioate

C12H15N3S — CID 3700772

IUPACbenzyl N-cyano-N'-propan-2-ylcarbamimidothioate
SMILESCC(C)/N=C(\NC#N)SCc1ccccc1
InChIInChI=1S/C12H15N3S/c1-10(2)15-12(14-9-13)16-8-11-6-4-3-5-7-11/h3-7,10H,8H2,1-2H3,(H,14,15)
InChIKeyGKNAZBKFCXFIFZ-UHFFFAOYSA-N
MW233.34 g/mol
LogP2.75
Rot. Bonds3

About benzyl N-cyano-N'-propan-2-ylcarbamimidothioate

benzyl N-cyano-N'-propan-2-ylcarbamimidothioate (PubChem CID 3700772) has the molecular formula C12H15N3S and a molecular weight of 233.34 g/mol. Its IUPAC name is benzyl N-cyano-N'-propan-2-ylcarbamimidothioate.

Molecular Properties

Compound Namebenzyl N-cyano-N'-propan-2-ylcarbamimidothioate
PubChem CID3700772
Molecular FormulaC12H15N3S
Molecular Weight233.34 g/mol
Exact Mass233.10
IUPAC Namebenzyl N-cyano-N'-propan-2-ylcarbamimidothioate
SMILESCC(C)/N=C(\NC#N)SCc1ccccc1
InChIInChI=1S/C12H15N3S/c1-10(2)15-12(14-9-13)16-8-11-6-4-3-5-7-11/h3-7,10H,8H2,1-2H3,(H,14,15)
InChIKeyGKNAZBKFCXFIFZ-UHFFFAOYSA-N
XLogP2.75
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 benzyl N-cyano-N'-propan-2-ylcarbamimidothioate?
The IUPAC name of benzyl N-cyano-N'-propan-2-ylcarbamimidothioate (CID 3700772) is benzyl N-cyano-N'-propan-2-ylcarbamimidothioate.
What is the SMILES notation for benzyl N-cyano-N'-propan-2-ylcarbamimidothioate?
The canonical SMILES for benzyl N-cyano-N'-propan-2-ylcarbamimidothioate is CC(C)/N=C(\NC#N)SCc1ccccc1.
What is the InChIKey of benzyl N-cyano-N'-propan-2-ylcarbamimidothioate?
The InChIKey is GKNAZBKFCXFIFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3S/c1-10(2)15-12(14-9-13)16-8-11-6-4-3-5-7-11/h3-7,10H,8H2,1-2H3,(H,14,15).
What are the key properties of benzyl N-cyano-N'-propan-2-ylcarbamimidothioate?
benzyl N-cyano-N'-propan-2-ylcarbamimidothioate has a molecular weight of 233.34 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-cyano-N'-propan-2-ylcarbamimidothioate is sourced from PubChem (CID 3700772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).