N-[(4E)-4-(carbamothioylhydrazinylidene)-2,3-dihydrothiochromen-6-yl]acetamide

C12H14N4OS2 — CID 70692810

IUPACN-[(4E)-4-(carbamothioylhydrazinylidene)-2,3-dihydrothiochromen-6-yl]acetamide
SMILESCC(=O)Nc1ccc2c(c1)/C(=N/NC(N)=S)CCS2
InChIInChI=1S/C12H14N4OS2/c1-7(17)14-8-2-3-11-9(6-8)10(4-5-19-11)15-16-12(13)18/h2-3,6H,4-5H2,1H3,(H,14,17)(H3,13,16,18)/b15-10+
InChIKeyVGHMWAAZEFCSNM-XNTDXEJSSA-N
MW294.41 g/mol
LogP1.68
Rot. Bonds2

About N-[(4E)-4-(carbamothioylhydrazinylidene)-2,3-dihydrothiochromen-6-yl]acetamide

N-[(4E)-4-(carbamothioylhydrazinylidene)-2,3-dihydrothiochromen-6-yl]acetamide (PubChem CID 70692810) has the molecular formula C12H14N4OS2 and a molecular weight of 294.41 g/mol. Its IUPAC name is N-[(4E)-4-(carbamothioylhydrazinylidene)-2,3-dihydrothiochromen-6-yl]acetamide.

Molecular Properties

Compound NameN-[(4E)-4-(carbamothioylhydrazinylidene)-2,3-dihydrothiochromen-6-yl]acetamide
PubChem CID70692810
Molecular FormulaC12H14N4OS2
Molecular Weight294.41 g/mol
Exact Mass294.06
IUPAC NameN-[(4E)-4-(carbamothioylhydrazinylidene)-2,3-dihydrothiochromen-6-yl]acetamide
SMILESCC(=O)Nc1ccc2c(c1)/C(=N/NC(N)=S)CCS2
InChIInChI=1S/C12H14N4OS2/c1-7(17)14-8-2-3-11-9(6-8)10(4-5-19-11)15-16-12(13)18/h2-3,6H,4-5H2,1H3,(H,14,17)(H3,13,16,18)/b15-10+
InChIKeyVGHMWAAZEFCSNM-XNTDXEJSSA-N
XLogP1.68
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.41
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}

Analyze N-[(4E)-4-(carbamothioylhydrazinylidene)-2,3-dihydrothiochromen-6-yl]acetamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(4E)-4-(carbamothioylhydrazinylidene)-2,3-dihydrothiochromen-6-yl]acetamide?
The IUPAC name of N-[(4E)-4-(carbamothioylhydrazinylidene)-2,3-dihydrothiochromen-6-yl]acetamide (CID 70692810) is N-[(4E)-4-(carbamothioylhydrazinylidene)-2,3-dihydrothiochromen-6-yl]acetamide.
What is the SMILES notation for N-[(4E)-4-(carbamothioylhydrazinylidene)-2,3-dihydrothiochromen-6-yl]acetamide?
The canonical SMILES for N-[(4E)-4-(carbamothioylhydrazinylidene)-2,3-dihydrothiochromen-6-yl]acetamide is CC(=O)Nc1ccc2c(c1)/C(=N/NC(N)=S)CCS2.
What is the InChIKey of N-[(4E)-4-(carbamothioylhydrazinylidene)-2,3-dihydrothiochromen-6-yl]acetamide?
The InChIKey is VGHMWAAZEFCSNM-XNTDXEJSSA-N. The full InChI is InChI=1S/C12H14N4OS2/c1-7(17)14-8-2-3-11-9(6-8)10(4-5-19-11)15-16-12(13)18/h2-3,6H,4-5H2,1H3,(H,14,17)(H3,13,16,18)/b15-10+.
What are the key properties of N-[(4E)-4-(carbamothioylhydrazinylidene)-2,3-dihydrothiochromen-6-yl]acetamide?
N-[(4E)-4-(carbamothioylhydrazinylidene)-2,3-dihydrothiochromen-6-yl]acetamide has a molecular weight of 294.41 g/mol, XLogP of 1.68, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4E)-4-(carbamothioylhydrazinylidene)-2,3-dihydrothiochromen-6-yl]acetamide is sourced from PubChem (CID 70692810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).