benzyl N-[(E)-[(2E)-2-(benzylsulfanylcarbothioylhydrazinylidene)ethylidene]amino]carbamodithioate

C18H18N4S4 — CID 139058629

IUPACbenzyl N-[(E)-[(2E)-2-(benzylsulfanylcarbothioylhydrazinylidene)ethylidene]amino]carbamodithioate
SMILESS=C(N/N=C/C=N/NC(=S)SCc1ccccc1)SCc1ccccc1
InChIInChI=1S/C18H18N4S4/c23-17(25-13-15-7-3-1-4-8-15)21-19-11-12-20-22-18(24)26-14-16-9-5-2-6-10-16/h1-12H,13-14H2,(H,21,23)(H,22,24)/b19-11+,20-12+
InChIKeyYRCNKQKMCGTKAZ-AYKLPDECSA-N
MW418.64 g/mol
LogP4.57
Rot. Bonds7

About benzyl N-[(E)-[(2E)-2-(benzylsulfanylcarbothioylhydrazinylidene)ethylidene]amino]carbamodithioate

benzyl N-[(E)-[(2E)-2-(benzylsulfanylcarbothioylhydrazinylidene)ethylidene]amino]carbamodithioate (PubChem CID 139058629) has the molecular formula C18H18N4S4 and a molecular weight of 418.64 g/mol. Its IUPAC name is benzyl N-[(E)-[(2E)-2-(benzylsulfanylcarbothioylhydrazinylidene)ethylidene]amino]carbamodithioate.

Molecular Properties

Compound Namebenzyl N-[(E)-[(2E)-2-(benzylsulfanylcarbothioylhydrazinylidene)ethylidene]amino]carbamodithioate
PubChem CID139058629
Molecular FormulaC18H18N4S4
Molecular Weight418.64 g/mol
Exact Mass418.04
IUPAC Namebenzyl N-[(E)-[(2E)-2-(benzylsulfanylcarbothioylhydrazinylidene)ethylidene]amino]carbamodithioate
SMILESS=C(N/N=C/C=N/NC(=S)SCc1ccccc1)SCc1ccccc1
InChIInChI=1S/C18H18N4S4/c23-17(25-13-15-7-3-1-4-8-15)21-19-11-12-20-22-18(24)26-14-16-9-5-2-6-10-16/h1-12H,13-14H2,(H,21,23)(H,22,24)/b19-11+,20-12+
InChIKeyYRCNKQKMCGTKAZ-AYKLPDECSA-N
XLogP4.57
TPSA48.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.64
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(E)-(2-fluorophenyl)methylideneamino]carbamodithioate
CID 6788707
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benzyl N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]carbamodithioate
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benzyl N-[(E)-(1-methylindol-2-yl)methylideneamino]carbamodithioate
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benzyl N-pyrrol-1-ylcarbamodithioate
CID 102145782
bis(benzyl N-(1-pyridin-2-ylethylideneamino)carbamodithioate);copper
CID 50911424
bis(benzyl N-(1-pyridin-2-ylethylideneamino)carbamodithioate);zinc
CID 50919422
benzyl N-[(Z)-1-pyridin-2-ylethylideneamino]carbamodithioate;benzyl N-[(E)-1-pyridin-2-ylethylideneamino]carbamodithioate;dimethyltin
CID 20843990
3-benzylsulfanyl-3-oxopropanoic acid
CID 11816634
benzyl N-(3-cyanopropyl)carbamodithioate
CID 88795089
benzyl N-[(Z)-(7-hydroxy-5-methoxy-2-methyl-4-oxochromen-6-yl)methylideneamino]carbamodithioate
CID 163196715

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(E)-[(2E)-2-(benzylsulfanylcarbothioylhydrazinylidene)ethylidene]amino]carbamodithioate?
The IUPAC name of benzyl N-[(E)-[(2E)-2-(benzylsulfanylcarbothioylhydrazinylidene)ethylidene]amino]carbamodithioate (CID 139058629) is benzyl N-[(E)-[(2E)-2-(benzylsulfanylcarbothioylhydrazinylidene)ethylidene]amino]carbamodithioate.
What is the SMILES notation for benzyl N-[(E)-[(2E)-2-(benzylsulfanylcarbothioylhydrazinylidene)ethylidene]amino]carbamodithioate?
The canonical SMILES for benzyl N-[(E)-[(2E)-2-(benzylsulfanylcarbothioylhydrazinylidene)ethylidene]amino]carbamodithioate is S=C(N/N=C/C=N/NC(=S)SCc1ccccc1)SCc1ccccc1.
What is the InChIKey of benzyl N-[(E)-[(2E)-2-(benzylsulfanylcarbothioylhydrazinylidene)ethylidene]amino]carbamodithioate?
The InChIKey is YRCNKQKMCGTKAZ-AYKLPDECSA-N. The full InChI is InChI=1S/C18H18N4S4/c23-17(25-13-15-7-3-1-4-8-15)21-19-11-12-20-22-18(24)26-14-16-9-5-2-6-10-16/h1-12H,13-14H2,(H,21,23)(H,22,24)/b19-11+,20-12+.
What are the key properties of benzyl N-[(E)-[(2E)-2-(benzylsulfanylcarbothioylhydrazinylidene)ethylidene]amino]carbamodithioate?
benzyl N-[(E)-[(2E)-2-(benzylsulfanylcarbothioylhydrazinylidene)ethylidene]amino]carbamodithioate has a molecular weight of 418.64 g/mol, XLogP of 4.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(E)-[(2E)-2-(benzylsulfanylcarbothioylhydrazinylidene)ethylidene]amino]carbamodithioate is sourced from PubChem (CID 139058629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).