[2-(3-oxoprop-1-enyl)phenyl]thiourea

C10H10N2OS — CID 169459353

IUPAC[2-(3-oxoprop-1-enyl)phenyl]thiourea
SMILESNC(=S)Nc1ccccc1C=CC=O
InChIInChI=1S/C10H10N2OS/c11-10(14)12-9-6-2-1-4-8(9)5-3-7-13/h1-7H,(H3,11,12,14)
InChIKeyLUXVYHFXPXJNFU-UHFFFAOYSA-N
MW206.27 g/mol
LogP1.55
Rot. Bonds3

About [2-(3-oxoprop-1-enyl)phenyl]thiourea

[2-(3-oxoprop-1-enyl)phenyl]thiourea (PubChem CID 169459353) has the molecular formula C10H10N2OS and a molecular weight of 206.27 g/mol. Its IUPAC name is [2-(3-oxoprop-1-enyl)phenyl]thiourea.

Molecular Properties

Compound Name[2-(3-oxoprop-1-enyl)phenyl]thiourea
PubChem CID169459353
Molecular FormulaC10H10N2OS
Molecular Weight206.27 g/mol
Exact Mass206.05
IUPAC Name[2-(3-oxoprop-1-enyl)phenyl]thiourea
SMILESNC(=S)Nc1ccccc1C=CC=O
InChIInChI=1S/C10H10N2OS/c11-10(14)12-9-6-2-1-4-8(9)5-3-7-13/h1-7H,(H3,11,12,14)
InChIKeyLUXVYHFXPXJNFU-UHFFFAOYSA-N
XLogP1.55
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.27
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[2-(carbamothioylamino)phenyl]prop-2-enoate
CID 169357258
3-(2-hydrazinylphenyl)prop-2-enal
CID 169458787
[2-(3-bromoprop-1-enyl)phenyl]thiourea
CID 169475787
[2-(carbamothioylamino)phenyl]thiourea
CID 21412484
methyl 4-[2-(carbamothioylamino)phenyl]but-3-enoate
CID 170501221
2-(ethylamino)-N-[2-[(E)-3-oxoprop-1-enyl]phenyl]acetamide
CID 173320623
4-methyl-N-[2-[(E)-3-oxoprop-1-enyl]phenyl]-1,3-oxazole-2-carboxamide
CID 173270000
[2-(methylamino)phenyl]thiourea
CID 91755766
methyl 2-[(E)-3-oxoprop-1-enyl]benzoate
CID 12656130
[5-(carbamothioylamino)naphthalen-1-yl]thiourea
CID 102223311
[2-[(E)-3-oxoprop-1-enyl]phenyl] acetate
CID 6069153
3-(2-isothiocyanatophenyl)prop-2-enal
CID 85437249

Frequently Asked Questions

What is the IUPAC name of [2-(3-oxoprop-1-enyl)phenyl]thiourea?
The IUPAC name of [2-(3-oxoprop-1-enyl)phenyl]thiourea (CID 169459353) is [2-(3-oxoprop-1-enyl)phenyl]thiourea.
What is the SMILES notation for [2-(3-oxoprop-1-enyl)phenyl]thiourea?
The canonical SMILES for [2-(3-oxoprop-1-enyl)phenyl]thiourea is NC(=S)Nc1ccccc1C=CC=O.
What is the InChIKey of [2-(3-oxoprop-1-enyl)phenyl]thiourea?
The InChIKey is LUXVYHFXPXJNFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2OS/c11-10(14)12-9-6-2-1-4-8(9)5-3-7-13/h1-7H,(H3,11,12,14).
What are the key properties of [2-(3-oxoprop-1-enyl)phenyl]thiourea?
[2-(3-oxoprop-1-enyl)phenyl]thiourea has a molecular weight of 206.27 g/mol, XLogP of 1.55, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-oxoprop-1-enyl)phenyl]thiourea is sourced from PubChem (CID 169459353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).