S-(benzylcarbamothioyl) N-aminocarbamothioate

C9H11N3OS2 — CID 54491861

IUPACS-(benzylcarbamothioyl) N-aminocarbamothioate
SMILESNNC(=O)SC(=S)NCc1ccccc1
InChIInChI=1S/C9H11N3OS2/c10-12-8(13)15-9(14)11-6-7-4-2-1-3-5-7/h1-5H,6,10H2,(H,11,14)(H,12,13)
InChIKeyXWHJMYDIOLFION-UHFFFAOYSA-N
MW241.34 g/mol
LogP1.38
Rot. Bonds2

About S-(benzylcarbamothioyl) N-aminocarbamothioate

S-(benzylcarbamothioyl) N-aminocarbamothioate (PubChem CID 54491861) has the molecular formula C9H11N3OS2 and a molecular weight of 241.34 g/mol. Its IUPAC name is S-(benzylcarbamothioyl) N-aminocarbamothioate.

Molecular Properties

Compound NameS-(benzylcarbamothioyl) N-aminocarbamothioate
PubChem CID54491861
Molecular FormulaC9H11N3OS2
Molecular Weight241.34 g/mol
Exact Mass241.03
IUPAC NameS-(benzylcarbamothioyl) N-aminocarbamothioate
SMILESNNC(=O)SC(=S)NCc1ccccc1
InChIInChI=1S/C9H11N3OS2/c10-12-8(13)15-9(14)11-6-7-4-2-1-3-5-7/h1-5H,6,10H2,(H,11,14)(H,12,13)
InChIKeyXWHJMYDIOLFION-UHFFFAOYSA-N
XLogP1.38
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.34
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzylcarbamothioylsulfanyl N-benzylcarbamodithioate
CID 57324056
2-(benzylcarbamothioylamino)acetamide
CID 123762736
benzene;benzylurea;hydrazine
CID 68793593
N-benzyl-2-hydrazinylacetamide
CID 15514349
N'-(2-amino-2-sulfanylideneethyl)-N-benzyloxamide
CID 43316161
N-benzyl-2-(carbamothioylamino)acetamide
CID 86103801
sodium;benzylthiourea;hydride
CID 173079334
N'-benzyloxamide
CID 561416
N-benzylethanethioamide
CID 3598879
(2-hydroxycyclohexyl) N-benzylcarbamodithioate
CID 71421723
3-(benzylcarbamothioylsulfanyl)propane-1-sulfonic acid
CID 132540017
N-benzyl-4-[4-(benzylcarbamoyl)benzoyl]benzamide
CID 20598592

Frequently Asked Questions

What is the IUPAC name of S-(benzylcarbamothioyl) N-aminocarbamothioate?
The IUPAC name of S-(benzylcarbamothioyl) N-aminocarbamothioate (CID 54491861) is S-(benzylcarbamothioyl) N-aminocarbamothioate.
What is the SMILES notation for S-(benzylcarbamothioyl) N-aminocarbamothioate?
The canonical SMILES for S-(benzylcarbamothioyl) N-aminocarbamothioate is NNC(=O)SC(=S)NCc1ccccc1.
What is the InChIKey of S-(benzylcarbamothioyl) N-aminocarbamothioate?
The InChIKey is XWHJMYDIOLFION-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3OS2/c10-12-8(13)15-9(14)11-6-7-4-2-1-3-5-7/h1-5H,6,10H2,(H,11,14)(H,12,13).
What are the key properties of S-(benzylcarbamothioyl) N-aminocarbamothioate?
S-(benzylcarbamothioyl) N-aminocarbamothioate has a molecular weight of 241.34 g/mol, XLogP of 1.38, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(benzylcarbamothioyl) N-aminocarbamothioate is sourced from PubChem (CID 54491861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).