benzyl N-[(E)-[(2E)-2-(carbamothioylhydrazinylidene)propylidene]amino]carbamodithioate

C12H15N5S3 — CID 98534678

IUPACbenzyl N-[(E)-[(2E)-2-(carbamothioylhydrazinylidene)propylidene]amino]carbamodithioate
SMILESCC(/C=N/NC(=S)SCc1ccccc1)=N\NC(N)=S
InChIInChI=1S/C12H15N5S3/c1-9(15-16-11(13)18)7-14-17-12(19)20-8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,17,19)(H3,13,16,18)/b14-7+,15-9+
InChIKeyUTRNXMRQJSRDEF-YQRBWYBHSA-N
MW325.49 g/mol
LogP1.99
Rot. Bonds5

About benzyl N-[(E)-[(2E)-2-(carbamothioylhydrazinylidene)propylidene]amino]carbamodithioate

benzyl N-[(E)-[(2E)-2-(carbamothioylhydrazinylidene)propylidene]amino]carbamodithioate (PubChem CID 98534678) has the molecular formula C12H15N5S3 and a molecular weight of 325.49 g/mol. Its IUPAC name is benzyl N-[(E)-[(2E)-2-(carbamothioylhydrazinylidene)propylidene]amino]carbamodithioate.

Molecular Properties

Compound Namebenzyl N-[(E)-[(2E)-2-(carbamothioylhydrazinylidene)propylidene]amino]carbamodithioate
PubChem CID98534678
Molecular FormulaC12H15N5S3
Molecular Weight325.49 g/mol
Exact Mass325.05
IUPAC Namebenzyl N-[(E)-[(2E)-2-(carbamothioylhydrazinylidene)propylidene]amino]carbamodithioate
SMILESCC(/C=N/NC(=S)SCc1ccccc1)=N\NC(N)=S
InChIInChI=1S/C12H15N5S3/c1-9(15-16-11(13)18)7-14-17-12(19)20-8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,17,19)(H3,13,16,18)/b14-7+,15-9+
InChIKeyUTRNXMRQJSRDEF-YQRBWYBHSA-N
XLogP1.99
TPSA74.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.49
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(E)-[(2E)-2-(carbamothioylhydrazinylidene)propylidene]amino]carbamodithioate?
The IUPAC name of benzyl N-[(E)-[(2E)-2-(carbamothioylhydrazinylidene)propylidene]amino]carbamodithioate (CID 98534678) is benzyl N-[(E)-[(2E)-2-(carbamothioylhydrazinylidene)propylidene]amino]carbamodithioate.
What is the SMILES notation for benzyl N-[(E)-[(2E)-2-(carbamothioylhydrazinylidene)propylidene]amino]carbamodithioate?
The canonical SMILES for benzyl N-[(E)-[(2E)-2-(carbamothioylhydrazinylidene)propylidene]amino]carbamodithioate is CC(/C=N/NC(=S)SCc1ccccc1)=N\NC(N)=S.
What is the InChIKey of benzyl N-[(E)-[(2E)-2-(carbamothioylhydrazinylidene)propylidene]amino]carbamodithioate?
The InChIKey is UTRNXMRQJSRDEF-YQRBWYBHSA-N. The full InChI is InChI=1S/C12H15N5S3/c1-9(15-16-11(13)18)7-14-17-12(19)20-8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,17,19)(H3,13,16,18)/b14-7+,15-9+.
What are the key properties of benzyl N-[(E)-[(2E)-2-(carbamothioylhydrazinylidene)propylidene]amino]carbamodithioate?
benzyl N-[(E)-[(2E)-2-(carbamothioylhydrazinylidene)propylidene]amino]carbamodithioate has a molecular weight of 325.49 g/mol, XLogP of 1.99, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(E)-[(2E)-2-(carbamothioylhydrazinylidene)propylidene]amino]carbamodithioate is sourced from PubChem (CID 98534678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).