benzyl N-[amino(phenyl)methylidene]carbamodithioate

C15H14N2S2 — CID 102284419

IUPACbenzyl N-[amino(phenyl)methylidene]carbamodithioate
SMILESNC(=NC(=S)SCc1ccccc1)c1ccccc1
InChIInChI=1S/C15H14N2S2/c16-14(13-9-5-2-6-10-13)17-15(18)19-11-12-7-3-1-4-8-12/h1-10H,11H2,(H2,16,17,18)
InChIKeyKZWUFVFOYNTANW-UHFFFAOYSA-N
MW286.43 g/mol
LogP3.61
Rot. Bonds3

About benzyl N-[amino(phenyl)methylidene]carbamodithioate

benzyl N-[amino(phenyl)methylidene]carbamodithioate (PubChem CID 102284419) has the molecular formula C15H14N2S2 and a molecular weight of 286.43 g/mol. Its IUPAC name is benzyl N-[amino(phenyl)methylidene]carbamodithioate.

Molecular Properties

Compound Namebenzyl N-[amino(phenyl)methylidene]carbamodithioate
PubChem CID102284419
Molecular FormulaC15H14N2S2
Molecular Weight286.43 g/mol
Exact Mass286.06
IUPAC Namebenzyl N-[amino(phenyl)methylidene]carbamodithioate
SMILESNC(=NC(=S)SCc1ccccc1)c1ccccc1
InChIInChI=1S/C15H14N2S2/c16-14(13-9-5-2-6-10-13)17-15(18)19-11-12-7-3-1-4-8-12/h1-10H,11H2,(H2,16,17,18)
InChIKeyKZWUFVFOYNTANW-UHFFFAOYSA-N
XLogP3.61
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.43
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[amino(phenyl)methylidene]carbamodithioate?
The IUPAC name of benzyl N-[amino(phenyl)methylidene]carbamodithioate (CID 102284419) is benzyl N-[amino(phenyl)methylidene]carbamodithioate.
What is the SMILES notation for benzyl N-[amino(phenyl)methylidene]carbamodithioate?
The canonical SMILES for benzyl N-[amino(phenyl)methylidene]carbamodithioate is NC(=NC(=S)SCc1ccccc1)c1ccccc1.
What is the InChIKey of benzyl N-[amino(phenyl)methylidene]carbamodithioate?
The InChIKey is KZWUFVFOYNTANW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2S2/c16-14(13-9-5-2-6-10-13)17-15(18)19-11-12-7-3-1-4-8-12/h1-10H,11H2,(H2,16,17,18).
What are the key properties of benzyl N-[amino(phenyl)methylidene]carbamodithioate?
benzyl N-[amino(phenyl)methylidene]carbamodithioate has a molecular weight of 286.43 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[amino(phenyl)methylidene]carbamodithioate is sourced from PubChem (CID 102284419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).