benzyl-[[3-[[benzyl(dithiocarboxy)amino]methyl]phenyl]methyl]carbamodithioic acid

C24H24N2S4 — CID 102522080

IUPACbenzyl-[[3-[[benzyl(dithiocarboxy)amino]methyl]phenyl]methyl]carbamodithioic acid
SMILESS=C(S)N(Cc1ccccc1)Cc1cccc(CN(Cc2ccccc2)C(=S)S)c1
InChIInChI=1S/C24H24N2S4/c27-23(28)25(15-19-8-3-1-4-9-19)17-21-12-7-13-22(14-21)18-26(24(29)30)16-20-10-5-2-6-11-20/h1-14H,15-18H2,(H,27,28)(H,29,30)
InChIKeySJKQMSKHJBAZKJ-UHFFFAOYSA-N
MW468.74 g/mol
LogP6.12
Rot. Bonds8

About benzyl-[[3-[[benzyl(dithiocarboxy)amino]methyl]phenyl]methyl]carbamodithioic acid

benzyl-[[3-[[benzyl(dithiocarboxy)amino]methyl]phenyl]methyl]carbamodithioic acid (PubChem CID 102522080) has the molecular formula C24H24N2S4 and a molecular weight of 468.74 g/mol. Its IUPAC name is benzyl-[[3-[[benzyl(dithiocarboxy)amino]methyl]phenyl]methyl]carbamodithioic acid.

Molecular Properties

Compound Namebenzyl-[[3-[[benzyl(dithiocarboxy)amino]methyl]phenyl]methyl]carbamodithioic acid
PubChem CID102522080
Molecular FormulaC24H24N2S4
Molecular Weight468.74 g/mol
Exact Mass468.08
IUPAC Namebenzyl-[[3-[[benzyl(dithiocarboxy)amino]methyl]phenyl]methyl]carbamodithioic acid
SMILESS=C(S)N(Cc1ccccc1)Cc1cccc(CN(Cc2ccccc2)C(=S)S)c1
InChIInChI=1S/C24H24N2S4/c27-23(28)25(15-19-8-3-1-4-9-19)17-21-12-7-13-22(14-21)18-26(24(29)30)16-20-10-5-2-6-11-20/h1-14H,15-18H2,(H,27,28)(H,29,30)
InChIKeySJKQMSKHJBAZKJ-UHFFFAOYSA-N
XLogP6.12
TPSA6.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.74
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

CID 175899509
CID 175899509
benzyl(propyl)carbamodithioic acid
CID 154265529
benzyl-[(4-methoxyphenyl)methyl]carbamodithioic acid
CID 122204874
benzyl-[2-[2-[2-[2-[benzyl(dithiocarboxy)amino]ethoxy]ethoxy]ethoxy]ethyl]carbamodithioic acid
CID 101268907
1,1-dibenzylthiourea
CID 3517261
tris(N,N-dibenzylcarbamodithioate);lanthanum(3+)
CID 164580455
bis(N,N-dibenzylcarbamodithioate);zinc
CID 4641127
carbamothioic S-acid;dibenzylcarbamothioic S-acid
CID 87091037
1,3-benzodioxol-5-ylmethyl(pyridin-3-ylmethyl)carbamodithioic acid
CID 102336345
N-benzyl-N-prop-2-enylcarbamodithioate
CID 171600521
[3-[(dibenzylamino)methyl]phenyl]methanamine
CID 39147916
sodium N-benzyl-N-prop-2-enylcarbamodithioate
CID 118484135

Frequently Asked Questions

What is the IUPAC name of benzyl-[[3-[[benzyl(dithiocarboxy)amino]methyl]phenyl]methyl]carbamodithioic acid?
The IUPAC name of benzyl-[[3-[[benzyl(dithiocarboxy)amino]methyl]phenyl]methyl]carbamodithioic acid (CID 102522080) is benzyl-[[3-[[benzyl(dithiocarboxy)amino]methyl]phenyl]methyl]carbamodithioic acid.
What is the SMILES notation for benzyl-[[3-[[benzyl(dithiocarboxy)amino]methyl]phenyl]methyl]carbamodithioic acid?
The canonical SMILES for benzyl-[[3-[[benzyl(dithiocarboxy)amino]methyl]phenyl]methyl]carbamodithioic acid is S=C(S)N(Cc1ccccc1)Cc1cccc(CN(Cc2ccccc2)C(=S)S)c1.
What is the InChIKey of benzyl-[[3-[[benzyl(dithiocarboxy)amino]methyl]phenyl]methyl]carbamodithioic acid?
The InChIKey is SJKQMSKHJBAZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2S4/c27-23(28)25(15-19-8-3-1-4-9-19)17-21-12-7-13-22(14-21)18-26(24(29)30)16-20-10-5-2-6-11-20/h1-14H,15-18H2,(H,27,28)(H,29,30).
What are the key properties of benzyl-[[3-[[benzyl(dithiocarboxy)amino]methyl]phenyl]methyl]carbamodithioic acid?
benzyl-[[3-[[benzyl(dithiocarboxy)amino]methyl]phenyl]methyl]carbamodithioic acid has a molecular weight of 468.74 g/mol, XLogP of 6.12, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[[3-[[benzyl(dithiocarboxy)amino]methyl]phenyl]methyl]carbamodithioic acid is sourced from PubChem (CID 102522080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).