bis(benzylsulfanyl)methylidenecyanamide

C16H14N2S2 — CID 821945

IUPACbis(benzylsulfanyl)methylidenecyanamide
SMILESN#CN=C(SCc1ccccc1)SCc1ccccc1
InChIInChI=1S/C16H14N2S2/c17-13-18-16(19-11-14-7-3-1-4-8-14)20-12-15-9-5-2-6-10-15/h1-10H,11-12H2
InChIKeyPSJVCHKLFXZCFQ-UHFFFAOYSA-N
MW298.44 g/mol
LogP4.69
Rot. Bonds4

About bis(benzylsulfanyl)methylidenecyanamide

bis(benzylsulfanyl)methylidenecyanamide (PubChem CID 821945) has the molecular formula C16H14N2S2 and a molecular weight of 298.44 g/mol. Its IUPAC name is bis(benzylsulfanyl)methylidenecyanamide.

Molecular Properties

Compound Namebis(benzylsulfanyl)methylidenecyanamide
PubChem CID821945
Molecular FormulaC16H14N2S2
Molecular Weight298.44 g/mol
Exact Mass298.06
IUPAC Namebis(benzylsulfanyl)methylidenecyanamide
SMILESN#CN=C(SCc1ccccc1)SCc1ccccc1
InChIInChI=1S/C16H14N2S2/c17-13-18-16(19-11-14-7-3-1-4-8-14)20-12-15-9-5-2-6-10-15/h1-10H,11-12H2
InChIKeyPSJVCHKLFXZCFQ-UHFFFAOYSA-N
XLogP4.69
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.44
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-Benzylthio-2-thiazoline
CID 275677
Mls002920509
CID 284509
Carbonotrithioic acid, bis(phenylmethyl) ester
CID 233929
2,5-Diphenyl-1,4-dithiin
CID 245172
[Benzylsulfanyl(methylsulfanyl)methylidene]cyanamide
CID 14142246
((((Benzylthio)methyl)thio)methyl)benzene
CID 275487
trans-1,2-Bis(benzylthio)-ethylene
CID 5382499
Potassium (E)-(benzylsulfanyl)(cyanoimino)methanethiolate
CID 23683334
3,3-Bis-benzylsulfanyl-2-fluoro-acrylonitrile
CID 561212
cis-1,2-Bis(benzylthio)ethylene
CID 5462932
3-Methylsulfanyl-5,6-diphenyl-1,4,2-dithiazine
CID 353412
2-Benzylidene-4-phenyl-1,3-dithiole
CID 270011

Frequently Asked Questions

What is the IUPAC name of bis(benzylsulfanyl)methylidenecyanamide?
The IUPAC name of bis(benzylsulfanyl)methylidenecyanamide (CID 821945) is bis(benzylsulfanyl)methylidenecyanamide.
What is the SMILES notation for bis(benzylsulfanyl)methylidenecyanamide?
The canonical SMILES for bis(benzylsulfanyl)methylidenecyanamide is N#CN=C(SCc1ccccc1)SCc1ccccc1.
What is the InChIKey of bis(benzylsulfanyl)methylidenecyanamide?
The InChIKey is PSJVCHKLFXZCFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2S2/c17-13-18-16(19-11-14-7-3-1-4-8-14)20-12-15-9-5-2-6-10-15/h1-10H,11-12H2.
What are the key properties of bis(benzylsulfanyl)methylidenecyanamide?
bis(benzylsulfanyl)methylidenecyanamide has a molecular weight of 298.44 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(benzylsulfanyl)methylidenecyanamide is sourced from PubChem (CID 821945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).