[(3-acetylchromen-2-ylidene)amino]thiourea

C12H11N3O2S — CID 123442126

IUPAC[(3-acetylchromen-2-ylidene)amino]thiourea
SMILESCC(=O)c1cc2ccccc2oc1=NNC(N)=S
InChIInChI=1S/C12H11N3O2S/c1-7(16)9-6-8-4-2-3-5-10(8)17-11(9)14-15-12(13)18/h2-6H,1H3,(H3,13,15,18)
InChIKeyUHMCNGUCAYAQCU-UHFFFAOYSA-N
MW261.31 g/mol
LogP1.28
Rot. Bonds2

About [(3-acetylchromen-2-ylidene)amino]thiourea

[(3-acetylchromen-2-ylidene)amino]thiourea (PubChem CID 123442126) has the molecular formula C12H11N3O2S and a molecular weight of 261.31 g/mol. Its IUPAC name is [(3-acetylchromen-2-ylidene)amino]thiourea.

Molecular Properties

Compound Name[(3-acetylchromen-2-ylidene)amino]thiourea
PubChem CID123442126
Molecular FormulaC12H11N3O2S
Molecular Weight261.31 g/mol
Exact Mass261.06
IUPAC Name[(3-acetylchromen-2-ylidene)amino]thiourea
SMILESCC(=O)c1cc2ccccc2oc1=NNC(N)=S
InChIInChI=1S/C12H11N3O2S/c1-7(16)9-6-8-4-2-3-5-10(8)17-11(9)14-15-12(13)18/h2-6H,1H3,(H3,13,15,18)
InChIKeyUHMCNGUCAYAQCU-UHFFFAOYSA-N
XLogP1.28
TPSA80.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3-acetylchromen-2-ylidene)amino]thiourea with MolForge

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

Launch Full Analysis

Related Compounds

2-(carbamothioylhydrazinylidene)-6-methoxychromene-3-carboxamide
CID 4133031
2-[(4-fluorobenzoyl)hydrazinylidene]chromene-3-carboxamide
CID 5186461
2-[(4-methoxybenzoyl)hydrazinylidene]chromene-3-carboxamide
CID 3459938
(2Z)-2-[(4-bromobenzoyl)hydrazinylidene]chromene-3-carboxamide
CID 21239666
(2E)-2-(carbamothioylhydrazinylidene)-7-ethoxychromene-3-carboxamide
CID 6279835
(2E)-2-[(4-ethoxybenzoyl)hydrazinylidene]chromene-3-carboxamide
CID 95796044
2-[(3-nitrobenzoyl)hydrazinylidene]chromene-3-carboxamide
CID 3876523
1-(1-benzofuran-2-yl)ethanone
CID 15435
[(2-oxochromene-3-carbonyl)amino]thiourea
CID 14494824
N-(4-bromophenyl)-2-(carbamothioylhydrazinylidene)-7-(diethylamino)chromene-3-carboxamide
CID 2316813
N-methyl-2-phenyliminochromene-3-carboxamide
CID 826595
(2Z)-2-[(2-cyanoacetyl)hydrazinylidene]-N-phenylchromene-3-carboxamide
CID 17387306

Frequently Asked Questions

What is the IUPAC name of [(3-acetylchromen-2-ylidene)amino]thiourea?
The IUPAC name of [(3-acetylchromen-2-ylidene)amino]thiourea (CID 123442126) is [(3-acetylchromen-2-ylidene)amino]thiourea.
What is the SMILES notation for [(3-acetylchromen-2-ylidene)amino]thiourea?
The canonical SMILES for [(3-acetylchromen-2-ylidene)amino]thiourea is CC(=O)c1cc2ccccc2oc1=NNC(N)=S.
What is the InChIKey of [(3-acetylchromen-2-ylidene)amino]thiourea?
The InChIKey is UHMCNGUCAYAQCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2S/c1-7(16)9-6-8-4-2-3-5-10(8)17-11(9)14-15-12(13)18/h2-6H,1H3,(H3,13,15,18).
What are the key properties of [(3-acetylchromen-2-ylidene)amino]thiourea?
[(3-acetylchromen-2-ylidene)amino]thiourea has a molecular weight of 261.31 g/mol, XLogP of 1.28, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-acetylchromen-2-ylidene)amino]thiourea is sourced from PubChem (CID 123442126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).