naphthalen-2-ylmethyl carbamimidothioate

C12H12N2S — CID 13244268

IUPACnaphthalen-2-ylmethyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1ccc2ccccc2c1
InChIInChI=1S/C12H12N2S/c13-12(14)15-8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7H,8H2,(H3,13,14)
InChIKeyPWWONVDCBPSKCY-UHFFFAOYSA-N
MW216.31 g/mol
LogP2.97
Rot. Bonds2

About naphthalen-2-ylmethyl carbamimidothioate

naphthalen-2-ylmethyl carbamimidothioate (PubChem CID 13244268) has the molecular formula C12H12N2S and a molecular weight of 216.31 g/mol. Its IUPAC name is naphthalen-2-ylmethyl carbamimidothioate.

Molecular Properties

Compound Namenaphthalen-2-ylmethyl carbamimidothioate
PubChem CID13244268
Molecular FormulaC12H12N2S
Molecular Weight216.31 g/mol
Exact Mass216.07
IUPAC Namenaphthalen-2-ylmethyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1ccc2ccccc2c1
InChIInChI=1S/C12H12N2S/c13-12(14)15-8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7H,8H2,(H3,13,14)
InChIKeyPWWONVDCBPSKCY-UHFFFAOYSA-N
XLogP2.97
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 naphthalen-2-ylmethyl carbamimidothioate?
The IUPAC name of naphthalen-2-ylmethyl carbamimidothioate (CID 13244268) is naphthalen-2-ylmethyl carbamimidothioate.
What is the SMILES notation for naphthalen-2-ylmethyl carbamimidothioate?
The canonical SMILES for naphthalen-2-ylmethyl carbamimidothioate is [H]/N=C(\N)SCc1ccc2ccccc2c1.
What is the InChIKey of naphthalen-2-ylmethyl carbamimidothioate?
The InChIKey is PWWONVDCBPSKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2S/c13-12(14)15-8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7H,8H2,(H3,13,14).
What are the key properties of naphthalen-2-ylmethyl carbamimidothioate?
naphthalen-2-ylmethyl carbamimidothioate has a molecular weight of 216.31 g/mol, XLogP of 2.97, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-2-ylmethyl carbamimidothioate is sourced from PubChem (CID 13244268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).