1-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-prop-2-enylthiourea

C21H21N5OS — CID 6882821

IUPAC1-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(OC)cc1
InChIInChI=1S/C21H21N5OS/c1-3-13-22-21(28)24-23-14-17-15-26(18-7-5-4-6-8-18)25-20(17)16-9-11-19(27-2)12-10-16/h3-12,14-15H,1,13H2,2H3,(H2,22,24,28)/b23-14+
InChIKeyHVRRYBKKUQWSHY-OEAKJJBVSA-N
MW391.50 g/mol
LogP3.53
Rot. Bonds7

About 1-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-prop-2-enylthiourea

1-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-prop-2-enylthiourea (PubChem CID 6882821) has the molecular formula C21H21N5OS and a molecular weight of 391.50 g/mol. Its IUPAC name is 1-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-prop-2-enylthiourea
PubChem CID6882821
Molecular FormulaC21H21N5OS
Molecular Weight391.50 g/mol
Exact Mass391.15
IUPAC Name1-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(OC)cc1
InChIInChI=1S/C21H21N5OS/c1-3-13-22-21(28)24-23-14-17-15-26(18-7-5-4-6-8-18)25-20(17)16-9-11-19(27-2)12-10-16/h3-12,14-15H,1,13H2,2H3,(H2,22,24,28)/b23-14+
InChIKeyHVRRYBKKUQWSHY-OEAKJJBVSA-N
XLogP3.53
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-prop-2-enylthiourea 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

1-ethyl-3-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]thiourea
CID 4064501
N-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]hexadecanamide
CID 51061304
1-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-3-phenylthiourea
CID 6899908
N-[(Z)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]pyridine-2-carboxamide
CID 7976863
4-chloro-N-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 1363818
2-fluoro-N-[(Z)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 9236351
N-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-methylthiadiazole-5-carboxamide
CID 6075112
N-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-[(4-methylphenyl)methoxy]benzamide
CID 51061653
1-butyl-3-[(Z)-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylideneamino]thiourea
CID 8978837
N'-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-N-(3-methylphenyl)oxamide
CID 3553633
N-(3-methoxyphenyl)-N'-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]oxamide
CID 51061241
N-[(Z)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-nitrobenzamide
CID 34306104

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-prop-2-enylthiourea?
The IUPAC name of 1-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-prop-2-enylthiourea (CID 6882821) is 1-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-prop-2-enylthiourea is C=CCNC(=S)N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(OC)cc1.
What is the InChIKey of 1-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-prop-2-enylthiourea?
The InChIKey is HVRRYBKKUQWSHY-OEAKJJBVSA-N. The full InChI is InChI=1S/C21H21N5OS/c1-3-13-22-21(28)24-23-14-17-15-26(18-7-5-4-6-8-18)25-20(17)16-9-11-19(27-2)12-10-16/h3-12,14-15H,1,13H2,2H3,(H2,22,24,28)/b23-14+.
What are the key properties of 1-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-prop-2-enylthiourea?
1-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-prop-2-enylthiourea has a molecular weight of 391.50 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-prop-2-enylthiourea is sourced from PubChem (CID 6882821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).