[(1-acetylindol-3-yl)methylideneamino]thiourea

C12H12N4OS — CID 3429899

IUPAC[(1-acetylindol-3-yl)methylideneamino]thiourea
SMILESCC(=O)n1cc(C=NNC(N)=S)c2ccccc21
InChIInChI=1S/C12H12N4OS/c1-8(17)16-7-9(6-14-15-12(13)18)10-4-2-3-5-11(10)16/h2-7H,1H3,(H3,13,15,18)
InChIKeyQMUMRRUJSBHZSP-UHFFFAOYSA-N
MW260.32 g/mol
LogP1.47
Rot. Bonds2

About [(1-acetylindol-3-yl)methylideneamino]thiourea

[(1-acetylindol-3-yl)methylideneamino]thiourea (PubChem CID 3429899) has the molecular formula C12H12N4OS and a molecular weight of 260.32 g/mol. Its IUPAC name is [(1-acetylindol-3-yl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(1-acetylindol-3-yl)methylideneamino]thiourea
PubChem CID3429899
Molecular FormulaC12H12N4OS
Molecular Weight260.32 g/mol
Exact Mass260.07
IUPAC Name[(1-acetylindol-3-yl)methylideneamino]thiourea
SMILESCC(=O)n1cc(C=NNC(N)=S)c2ccccc21
InChIInChI=1S/C12H12N4OS/c1-8(17)16-7-9(6-14-15-12(13)18)10-4-2-3-5-11(10)16/h2-7H,1H3,(H3,13,15,18)
InChIKeyQMUMRRUJSBHZSP-UHFFFAOYSA-N
XLogP1.47
TPSA72.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 51.47
H-Bond Donors ≤ 52
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'}

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Related Compounds

N-[4-[(1-acetylindol-3-yl)methylideneamino]phenyl]acetamide
CID 849604
[(Z)-(1-methylindol-3-yl)methylideneamino]urea
CID 5407269
[(E)-[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]thiourea
CID 21214503
N-[(E)-(1-acetylindol-3-yl)methylideneamino]-5-nitrofuran-2-carboxamide
CID 45108901
[(Z)-(1-ethylindol-3-yl)methylideneamino]urea
CID 71670103
(E)-4-(1-acetylindol-3-yl)but-3-en-2-one
CID 775095
[[1-[2-(4-hexoxyphenoxy)ethyl]indol-3-yl]methylideneamino]thiourea
CID 4218719
1-[3-[[4-(diethylamino)phenyl]iminomethyl]indol-1-yl]ethanone
CID 849603
methyl 3-[(Z)-(1H-indole-3-carbonylhydrazinylidene)methyl]indole-1-carboxylate
CID 11588540
N-[[(Z)-3-(1-acetylindol-3-yl)prop-2-enylidene]amino]-2-cyanoacetamide
CID 129437984
1-[3-(2-nitroprop-1-enyl)indol-1-yl]ethanone
CID 744373
N-[[1-(2-amino-2-oxoethyl)indol-3-yl]methylideneamino]benzamide
CID 3879829

Frequently Asked Questions

What is the IUPAC name of [(1-acetylindol-3-yl)methylideneamino]thiourea?
The IUPAC name of [(1-acetylindol-3-yl)methylideneamino]thiourea (CID 3429899) is [(1-acetylindol-3-yl)methylideneamino]thiourea.
What is the SMILES notation for [(1-acetylindol-3-yl)methylideneamino]thiourea?
The canonical SMILES for [(1-acetylindol-3-yl)methylideneamino]thiourea is CC(=O)n1cc(C=NNC(N)=S)c2ccccc21.
What is the InChIKey of [(1-acetylindol-3-yl)methylideneamino]thiourea?
The InChIKey is QMUMRRUJSBHZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4OS/c1-8(17)16-7-9(6-14-15-12(13)18)10-4-2-3-5-11(10)16/h2-7H,1H3,(H3,13,15,18).
What are the key properties of [(1-acetylindol-3-yl)methylideneamino]thiourea?
[(1-acetylindol-3-yl)methylideneamino]thiourea has a molecular weight of 260.32 g/mol, XLogP of 1.47, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1-acetylindol-3-yl)methylideneamino]thiourea is sourced from PubChem (CID 3429899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).