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

C15H14N2S2 — CID 134831226

IUPACbenzyl (NZ)-N-[amino(phenyl)methylidene]carbamodithioate
SMILESN/C(=N\C(=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 (NZ)-N-[amino(phenyl)methylidene]carbamodithioate

benzyl (NZ)-N-[amino(phenyl)methylidene]carbamodithioate (PubChem CID 134831226) has the molecular formula C15H14N2S2 and a molecular weight of 286.43 g/mol. Its IUPAC name is benzyl (NZ)-N-[amino(phenyl)methylidene]carbamodithioate.

Molecular Properties

Compound Namebenzyl (NZ)-N-[amino(phenyl)methylidene]carbamodithioate
PubChem CID134831226
Molecular FormulaC15H14N2S2
Molecular Weight286.43 g/mol
Exact Mass286.06
IUPAC Namebenzyl (NZ)-N-[amino(phenyl)methylidene]carbamodithioate
SMILESN/C(=N\C(=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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Related Compounds

3-Phenyl-1,2,4-thiadiazole-5-thiol
CID 2795839
N-benzylbenzamidine
CID 200369
4-(Benzylthio)-6-mercapto-2-phenyl-5-pyrimidinecarbonitrile
CID 3005241
Benzyl N-benzylcarbamimidothioate--hydrogen chloride (1/1)
CID 3056804
N'-[(Z)-1-benzylsulfanyl-2-cyano-3,3,3-trifluoroprop-1-enyl]benzenecarboximidamide
CID 1881262
N'-[(1Z)-1-(benzylsulfanyl)-2-cyano-3,3,3-trifluoroprop-1-en-1-yl]benzenecarboximidamide
CID 9602468
(4-methylphenyl) (NZ)-N-[amino-(2,4-difluorophenyl)methylidene]carbamodithioate
CID 144541579
N-(benzyl-ethyl-imino-lambda6-sulfanylidene)-N'-cyano-4-methylbenzenecarboximidamide
CID 14002374
N-(benzyl-imino-methyl-lambda6-sulfanylidene)-N'-cyanobenzenecarboximidamide
CID 14002378
1-Ethyl-5-(4-methylphenyl)-1lambda4-thia-2,4,6-triazacyclohexa-2,4,6-trien-3-amine
CID 14002389
1-Methyl-5-phenyl-1lambda4-thia-2,4,6-triazacyclohexa-2,4,6-trien-3-amine
CID 14002391
N'-cyano-N-(ethyl-imino-methyl-lambda6-sulfanylidene)benzenecarboximidamide
CID 14145693

Frequently Asked Questions

What is the IUPAC name of benzyl (NZ)-N-[amino(phenyl)methylidene]carbamodithioate?
The IUPAC name of benzyl (NZ)-N-[amino(phenyl)methylidene]carbamodithioate (CID 134831226) is benzyl (NZ)-N-[amino(phenyl)methylidene]carbamodithioate.
What is the SMILES notation for benzyl (NZ)-N-[amino(phenyl)methylidene]carbamodithioate?
The canonical SMILES for benzyl (NZ)-N-[amino(phenyl)methylidene]carbamodithioate is N/C(=N\C(=S)SCc1ccccc1)c1ccccc1.
What is the InChIKey of benzyl (NZ)-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 (NZ)-N-[amino(phenyl)methylidene]carbamodithioate?
benzyl (NZ)-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 (NZ)-N-[amino(phenyl)methylidene]carbamodithioate is sourced from PubChem (CID 134831226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).