benzylcarbamothioylsulfanyl N-benzylcarbamodithioate

C16H16N2S4 — CID 57324056

IUPACbenzylcarbamothioylsulfanyl N-benzylcarbamodithioate
SMILESS=C(NCc1ccccc1)SSC(=S)NCc1ccccc1
InChIInChI=1S/C16H16N2S4/c19-15(17-11-13-7-3-1-4-8-13)21-22-16(20)18-12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,17,19)(H,18,20)
InChIKeyVKLBNKCWILJHLW-UHFFFAOYSA-N
MW364.59 g/mol
LogP4.52
Rot. Bonds4

About benzylcarbamothioylsulfanyl N-benzylcarbamodithioate

benzylcarbamothioylsulfanyl N-benzylcarbamodithioate (PubChem CID 57324056) has the molecular formula C16H16N2S4 and a molecular weight of 364.59 g/mol. Its IUPAC name is benzylcarbamothioylsulfanyl N-benzylcarbamodithioate.

Molecular Properties

Compound Namebenzylcarbamothioylsulfanyl N-benzylcarbamodithioate
PubChem CID57324056
Molecular FormulaC16H16N2S4
Molecular Weight364.59 g/mol
Exact Mass364.02
IUPAC Namebenzylcarbamothioylsulfanyl N-benzylcarbamodithioate
SMILESS=C(NCc1ccccc1)SSC(=S)NCc1ccccc1
InChIInChI=1S/C16H16N2S4/c19-15(17-11-13-7-3-1-4-8-13)21-22-16(20)18-12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,17,19)(H,18,20)
InChIKeyVKLBNKCWILJHLW-UHFFFAOYSA-N
XLogP4.52
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.59
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze benzylcarbamothioylsulfanyl N-benzylcarbamodithioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-benzylethanethioamide
CID 3598879
S-(benzylcarbamothioyl) N-aminocarbamothioate
CID 54491861
sodium;benzylthiourea;hydride
CID 173079334
(2-hydroxycyclohexyl) N-benzylcarbamodithioate
CID 71421723
3-(benzylcarbamothioylsulfanyl)propane-1-sulfonic acid
CID 132540017
1-benzyl-3-[(4-methylphenyl)methyl]thiourea
CID 2441501
O-carbamothioyl N-benzylcarbamothioate
CID 87476638
3-benzyl-1,1-diethylthiourea
CID 10922120
1-benzyl-3-propylthiourea
CID 12725927
1,3-dibenzyl-1-methylthiourea
CID 3811555
N-benzyl-4-methylpent-2-en-3-amine
CID 118670841
1-benzyl-3-(3-methoxypropyl)thiourea
CID 19649292

Frequently Asked Questions

What is the IUPAC name of benzylcarbamothioylsulfanyl N-benzylcarbamodithioate?
The IUPAC name of benzylcarbamothioylsulfanyl N-benzylcarbamodithioate (CID 57324056) is benzylcarbamothioylsulfanyl N-benzylcarbamodithioate.
What is the SMILES notation for benzylcarbamothioylsulfanyl N-benzylcarbamodithioate?
The canonical SMILES for benzylcarbamothioylsulfanyl N-benzylcarbamodithioate is S=C(NCc1ccccc1)SSC(=S)NCc1ccccc1.
What is the InChIKey of benzylcarbamothioylsulfanyl N-benzylcarbamodithioate?
The InChIKey is VKLBNKCWILJHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2S4/c19-15(17-11-13-7-3-1-4-8-13)21-22-16(20)18-12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H,17,19)(H,18,20).
What are the key properties of benzylcarbamothioylsulfanyl N-benzylcarbamodithioate?
benzylcarbamothioylsulfanyl N-benzylcarbamodithioate has a molecular weight of 364.59 g/mol, XLogP of 4.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzylcarbamothioylsulfanyl N-benzylcarbamodithioate is sourced from PubChem (CID 57324056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).