[(Z)-(1-acetyl-2H-indol-3-ylidene)amino]thiourea

C11H12N4OS — CID 12539149

IUPAC[(Z)-(1-acetyl-2H-indol-3-ylidene)amino]thiourea
SMILESCC(=O)N1C/C(=N\NC(N)=S)c2ccccc21
InChIInChI=1S/C11H12N4OS/c1-7(16)15-6-9(13-14-11(12)17)8-4-2-3-5-10(8)15/h2-5H,6H2,1H3,(H3,12,14,17)/b13-9+
InChIKeyCJJZZMPQHNLLIP-UKTHLTGXSA-N
MW248.31 g/mol
LogP0.59
Rot. Bonds1

About [(Z)-(1-acetyl-2H-indol-3-ylidene)amino]thiourea

[(Z)-(1-acetyl-2H-indol-3-ylidene)amino]thiourea (PubChem CID 12539149) has the molecular formula C11H12N4OS and a molecular weight of 248.31 g/mol. Its IUPAC name is [(Z)-(1-acetyl-2H-indol-3-ylidene)amino]thiourea.

Molecular Properties

Compound Name[(Z)-(1-acetyl-2H-indol-3-ylidene)amino]thiourea
PubChem CID12539149
Molecular FormulaC11H12N4OS
Molecular Weight248.31 g/mol
Exact Mass248.07
IUPAC Name[(Z)-(1-acetyl-2H-indol-3-ylidene)amino]thiourea
SMILESCC(=O)N1C/C(=N\NC(N)=S)c2ccccc21
InChIInChI=1S/C11H12N4OS/c1-7(16)15-6-9(13-14-11(12)17)8-4-2-3-5-10(8)15/h2-5H,6H2,1H3,(H3,12,14,17)/b13-9+
InChIKeyCJJZZMPQHNLLIP-UKTHLTGXSA-N
XLogP0.59
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Related Compounds

5-Methyl-5H-as-triazino(5,6-b)indole-3-thiol
CID 685094
Acetophenone, p-acetamido-, 1-thiosemicarbazone
CID 5480733
N-[3-[(E)-C-methyl-N-(prop-2-enylcarbamothioylamino)carbonimidoyl]phenyl]acetamide
CID 9646548
5-Allyl-5H-[1,2,4]triazino[5,6-b]indole-3-thiol
CID 685093
5-ethyl-5H-[1,2,4]triazino[5,6-b]indole-3-thiol
CID 752131
2,5-Dihydro-5-propyl-3H-1,2,4-triazino[5,6-b]indole-3-thione
CID 694569
N-[3-[C-methyl-N-(2-methylallylthiocarbamoylamino)carbonimidoyl]phenyl]acetamide
CID 9568986
N-[4-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]propanamide
CID 118731003
N-[3-[(E)-C-methyl-N-(propan-2-ylcarbamothioylamino)carbonimidoyl]phenyl]acetamide
CID 9609569
1-[3-(dimethylamino)-4aH-[1,3,4]thiadiazino[6,5-b]indol-5-yl]ethanone
CID 384013
3H-1,2,4-Triazino(5,6-b)indole-3-thione, 2,5-dihydro-5-(trifluoroacetyl)-
CID 3000333
N-(3-{1-[(carbamothioylamino)imino]ethyl}phenyl)acetamide
CID 9656198

Frequently Asked Questions

What is the IUPAC name of [(Z)-(1-acetyl-2H-indol-3-ylidene)amino]thiourea?
The IUPAC name of [(Z)-(1-acetyl-2H-indol-3-ylidene)amino]thiourea (CID 12539149) is [(Z)-(1-acetyl-2H-indol-3-ylidene)amino]thiourea.
What is the SMILES notation for [(Z)-(1-acetyl-2H-indol-3-ylidene)amino]thiourea?
The canonical SMILES for [(Z)-(1-acetyl-2H-indol-3-ylidene)amino]thiourea is CC(=O)N1C/C(=N\NC(N)=S)c2ccccc21.
What is the InChIKey of [(Z)-(1-acetyl-2H-indol-3-ylidene)amino]thiourea?
The InChIKey is CJJZZMPQHNLLIP-UKTHLTGXSA-N. The full InChI is InChI=1S/C11H12N4OS/c1-7(16)15-6-9(13-14-11(12)17)8-4-2-3-5-10(8)15/h2-5H,6H2,1H3,(H3,12,14,17)/b13-9+.
What are the key properties of [(Z)-(1-acetyl-2H-indol-3-ylidene)amino]thiourea?
[(Z)-(1-acetyl-2H-indol-3-ylidene)amino]thiourea has a molecular weight of 248.31 g/mol, XLogP of 0.59, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-(1-acetyl-2H-indol-3-ylidene)amino]thiourea is sourced from PubChem (CID 12539149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).