1-(3-methoxyphenyl)-3-(1-phenylpyrazolidin-3-ylidene)thiourea

C17H18N4OS — CID 136744941

IUPAC1-(3-methoxyphenyl)-3-(1-phenylpyrazolidin-3-ylidene)thiourea
SMILESCOc1cccc(NC(=S)N=C2CCN(c3ccccc3)N2)c1
InChIInChI=1S/C17H18N4OS/c1-22-15-9-5-6-13(12-15)18-17(23)19-16-10-11-21(20-16)14-7-3-2-4-8-14/h2-9,12H,10-11H2,1H3,(H2,18,19,20,23)
InChIKeyUTQYEOUNTHTVHG-UHFFFAOYSA-N
MW326.43 g/mol
LogP3.21
Rot. Bonds3

About 1-(3-methoxyphenyl)-3-(1-phenylpyrazolidin-3-ylidene)thiourea

1-(3-methoxyphenyl)-3-(1-phenylpyrazolidin-3-ylidene)thiourea (PubChem CID 136744941) has the molecular formula C17H18N4OS and a molecular weight of 326.43 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-3-(1-phenylpyrazolidin-3-ylidene)thiourea.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-3-(1-phenylpyrazolidin-3-ylidene)thiourea
PubChem CID136744941
Molecular FormulaC17H18N4OS
Molecular Weight326.43 g/mol
Exact Mass326.12
IUPAC Name1-(3-methoxyphenyl)-3-(1-phenylpyrazolidin-3-ylidene)thiourea
SMILESCOc1cccc(NC(=S)N=C2CCN(c3ccccc3)N2)c1
InChIInChI=1S/C17H18N4OS/c1-22-15-9-5-6-13(12-15)18-17(23)19-16-10-11-21(20-16)14-7-3-2-4-8-14/h2-9,12H,10-11H2,1H3,(H2,18,19,20,23)
InChIKeyUTQYEOUNTHTVHG-UHFFFAOYSA-N
XLogP3.21
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-(3-methoxyphenyl)thiourea
CID 99802982
1-(3-methoxyphenyl)-3-(4-phenoxyphenyl)thiourea
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N-(4-anilinophenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide
CID 3890089
1-(3-methoxyphenyl)-3-(4-methoxyphenyl)thiourea
CID 976451
N-(3-methoxyphenyl)-5-oxo-1-phenylpyrrolidine-2-carboxamide
CID 110421968
4-(2-hydroxyphenyl)-N-(3-methoxyphenyl)piperazine-1-carbothioamide
CID 8627137
1-(3-methoxyphenyl)-3-[3-(4-phenylpiperazin-1-yl)propanoylamino]thiourea
CID 8614615
4-[(3-methoxyphenyl)methyl]-N-phenylpiperazine-1-carbothioamide
CID 19289429

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-3-(1-phenylpyrazolidin-3-ylidene)thiourea?
The IUPAC name of 1-(3-methoxyphenyl)-3-(1-phenylpyrazolidin-3-ylidene)thiourea (CID 136744941) is 1-(3-methoxyphenyl)-3-(1-phenylpyrazolidin-3-ylidene)thiourea.
What is the SMILES notation for 1-(3-methoxyphenyl)-3-(1-phenylpyrazolidin-3-ylidene)thiourea?
The canonical SMILES for 1-(3-methoxyphenyl)-3-(1-phenylpyrazolidin-3-ylidene)thiourea is COc1cccc(NC(=S)N=C2CCN(c3ccccc3)N2)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-3-(1-phenylpyrazolidin-3-ylidene)thiourea?
The InChIKey is UTQYEOUNTHTVHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4OS/c1-22-15-9-5-6-13(12-15)18-17(23)19-16-10-11-21(20-16)14-7-3-2-4-8-14/h2-9,12H,10-11H2,1H3,(H2,18,19,20,23).
What are the key properties of 1-(3-methoxyphenyl)-3-(1-phenylpyrazolidin-3-ylidene)thiourea?
1-(3-methoxyphenyl)-3-(1-phenylpyrazolidin-3-ylidene)thiourea has a molecular weight of 326.43 g/mol, XLogP of 3.21, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-3-(1-phenylpyrazolidin-3-ylidene)thiourea is sourced from PubChem (CID 136744941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).