[(E)-1-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]propylideneamino]thiourea

C14H17N5OS — CID 27735780

IUPAC[(E)-1-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]propylideneamino]thiourea
SMILESCC/C(=N\NC(N)=S)[C@@H]1C(=O)N(c2ccccc2)N=C1C
InChIInChI=1S/C14H17N5OS/c1-3-11(16-17-14(15)21)12-9(2)18-19(13(12)20)10-7-5-4-6-8-10/h4-8,12H,3H2,1-2H3,(H3,15,17,21)/b16-11+/t12-/m1/s1
InChIKeyOTSSMGDBYOBPRY-PILJQMSFSA-N
MW303.39 g/mol
LogP1.62
Rot. Bonds4

About [(E)-1-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]propylideneamino]thiourea

[(E)-1-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]propylideneamino]thiourea (PubChem CID 27735780) has the molecular formula C14H17N5OS and a molecular weight of 303.39 g/mol. Its IUPAC name is [(E)-1-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]propylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-1-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]propylideneamino]thiourea
PubChem CID27735780
Molecular FormulaC14H17N5OS
Molecular Weight303.39 g/mol
Exact Mass303.12
IUPAC Name[(E)-1-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]propylideneamino]thiourea
SMILESCC/C(=N\NC(N)=S)[C@@H]1C(=O)N(c2ccccc2)N=C1C
InChIInChI=1S/C14H17N5OS/c1-3-11(16-17-14(15)21)12-9(2)18-19(13(12)20)10-7-5-4-6-8-10/h4-8,12H,3H2,1-2H3,(H3,15,17,21)/b16-11+/t12-/m1/s1
InChIKeyOTSSMGDBYOBPRY-PILJQMSFSA-N
XLogP1.62
TPSA83.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(E)-1-(1,3-dioxoinden-2-yl)propylideneamino]thiourea
CID 139216777
1-[(E)-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-phenylmethylidene]amino]-3-phenylthiourea
CID 6016789
N-[(Z)-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-phenylmethylidene]amino]benzamide
CID 177465478
1-[[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-phenylmethylidene]amino]-3-prop-2-enylthiourea
CID 4049959
(4S)-4-butanoyl-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 124577603
(4R)-4-butanoyl-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 124577604
4-acetyl-5-methyl-2-phenyl-4H-pyrazol-3-one;hydrate
CID 19354458
5-methyl-4-octanoyl-2-phenyl-4H-pyrazol-3-one
CID 4166075
4-hexadecanoyl-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 5013473
N-benzyl-3-methyl-5-oxo-1-phenyl-4H-pyrazole-4-carboxamide
CID 71939648
4-bromo-N-[[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-phenylmethylidene]amino]benzamide
CID 5211976
4-(2,2-dimethylpropanoyl)-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 15787923

Frequently Asked Questions

What is the IUPAC name of [(E)-1-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]propylideneamino]thiourea?
The IUPAC name of [(E)-1-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]propylideneamino]thiourea (CID 27735780) is [(E)-1-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]propylideneamino]thiourea.
What is the SMILES notation for [(E)-1-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]propylideneamino]thiourea?
The canonical SMILES for [(E)-1-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]propylideneamino]thiourea is CC/C(=N\NC(N)=S)[C@@H]1C(=O)N(c2ccccc2)N=C1C.
What is the InChIKey of [(E)-1-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]propylideneamino]thiourea?
The InChIKey is OTSSMGDBYOBPRY-PILJQMSFSA-N. The full InChI is InChI=1S/C14H17N5OS/c1-3-11(16-17-14(15)21)12-9(2)18-19(13(12)20)10-7-5-4-6-8-10/h4-8,12H,3H2,1-2H3,(H3,15,17,21)/b16-11+/t12-/m1/s1.
What are the key properties of [(E)-1-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]propylideneamino]thiourea?
[(E)-1-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]propylideneamino]thiourea has a molecular weight of 303.39 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]propylideneamino]thiourea is sourced from PubChem (CID 27735780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).