1-[[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-phenylmethylidene]amino]-3-prop-2-enylthiourea

C21H21N5OS — CID 4049959

IUPAC1-[[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-phenylmethylidene]amino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NN=C(c1ccccc1)C1C(=O)N(c2ccccc2)N=C1C
InChIInChI=1S/C21H21N5OS/c1-3-14-22-21(28)24-23-19(16-10-6-4-7-11-16)18-15(2)25-26(20(18)27)17-12-8-5-9-13-17/h3-13,18H,1,14H2,2H3,(H2,22,24,28)
InChIKeyJUYZXZHKOQGZHU-UHFFFAOYSA-N
MW391.50 g/mol
LogP3.08
Rot. Bonds6

About 1-[[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-phenylmethylidene]amino]-3-prop-2-enylthiourea

1-[[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-phenylmethylidene]amino]-3-prop-2-enylthiourea (PubChem CID 4049959) has the molecular formula C21H21N5OS and a molecular weight of 391.50 g/mol. Its IUPAC name is 1-[[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-phenylmethylidene]amino]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-phenylmethylidene]amino]-3-prop-2-enylthiourea
PubChem CID4049959
Molecular FormulaC21H21N5OS
Molecular Weight391.50 g/mol
Exact Mass391.15
IUPAC Name1-[[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-phenylmethylidene]amino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NN=C(c1ccccc1)C1C(=O)N(c2ccccc2)N=C1C
InChIInChI=1S/C21H21N5OS/c1-3-14-22-21(28)24-23-19(16-10-6-4-7-11-16)18-15(2)25-26(20(18)27)17-12-8-5-9-13-17/h3-13,18H,1,14H2,2H3,(H2,22,24,28)
InChIKeyJUYZXZHKOQGZHU-UHFFFAOYSA-N
XLogP3.08
TPSA69.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-phenylmethylidene]amino]-3-prop-2-enylthiourea?
The IUPAC name of 1-[[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-phenylmethylidene]amino]-3-prop-2-enylthiourea (CID 4049959) is 1-[[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-phenylmethylidene]amino]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-phenylmethylidene]amino]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-phenylmethylidene]amino]-3-prop-2-enylthiourea is C=CCNC(=S)NN=C(c1ccccc1)C1C(=O)N(c2ccccc2)N=C1C.
What is the InChIKey of 1-[[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-phenylmethylidene]amino]-3-prop-2-enylthiourea?
The InChIKey is JUYZXZHKOQGZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5OS/c1-3-14-22-21(28)24-23-19(16-10-6-4-7-11-16)18-15(2)25-26(20(18)27)17-12-8-5-9-13-17/h3-13,18H,1,14H2,2H3,(H2,22,24,28).
What are the key properties of 1-[[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-phenylmethylidene]amino]-3-prop-2-enylthiourea?
1-[[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-phenylmethylidene]amino]-3-prop-2-enylthiourea has a molecular weight of 391.50 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-phenylmethylidene]amino]-3-prop-2-enylthiourea is sourced from PubChem (CID 4049959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).