1-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-3-phenylthiourea

C23H19N5S — CID 6899908

IUPAC1-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-3-phenylthiourea
SMILESS=C(N/N=C/c1cn(-c2ccccc2)nc1-c1ccccc1)Nc1ccccc1
InChIInChI=1S/C23H19N5S/c29-23(25-20-12-6-2-7-13-20)26-24-16-19-17-28(21-14-8-3-9-15-21)27-22(19)18-10-4-1-5-11-18/h1-17H,(H2,25,26,29)/b24-16+
InChIKeyOKNSMWSMNBWFKD-LFVJCYFKSA-N
MW397.51 g/mol
LogP4.86
Rot. Bonds5

About 1-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-3-phenylthiourea

1-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-3-phenylthiourea (PubChem CID 6899908) has the molecular formula C23H19N5S and a molecular weight of 397.51 g/mol. Its IUPAC name is 1-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-3-phenylthiourea
PubChem CID6899908
Molecular FormulaC23H19N5S
Molecular Weight397.51 g/mol
Exact Mass397.14
IUPAC Name1-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-3-phenylthiourea
SMILESS=C(N/N=C/c1cn(-c2ccccc2)nc1-c1ccccc1)Nc1ccccc1
InChIInChI=1S/C23H19N5S/c29-23(25-20-12-6-2-7-13-20)26-24-16-19-17-28(21-14-8-3-9-15-21)27-22(19)18-10-4-1-5-11-18/h1-17H,(H2,25,26,29)/b24-16+
InChIKeyOKNSMWSMNBWFKD-LFVJCYFKSA-N
XLogP4.86
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.51
LogP ≤ 54.86
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

1-(2,3-dimethylphenyl)-3-[(1,3-diphenylpyrazol-4-yl)methylideneamino]thiourea
CID 3966220
N-(4-bromophenyl)-N'-[(Z)-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylideneamino]oxamide
CID 6014809
2-chloro-N-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]acetamide
CID 6899907
3-(1,3-diphenylpyrazol-4-yl)-N-(phenylcarbamothioyl)prop-2-enamide
CID 3645403
1-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-phenylurea
CID 2330355
1-(1,1-dioxothiolan-3-yl)-3-[(1,3-diphenylpyrazol-4-yl)methylideneamino]thiourea
CID 5186058
1-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-prop-2-enylthiourea
CID 6882821
N-[(Z)-(1,3-diphenylpyrazol-4-yl)methylideneamino]cyclopropanecarboxamide
CID 40646787
1-butyl-3-[(Z)-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylideneamino]thiourea
CID 8978837
N-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-4-hydroxybenzamide
CID 6906212
N-[(Z)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-4-fluorobenzamide
CID 6179485
N-(2-chlorophenyl)-N'-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]oxamide
CID 51061323

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-3-phenylthiourea?
The IUPAC name of 1-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-3-phenylthiourea (CID 6899908) is 1-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-3-phenylthiourea.
What is the SMILES notation for 1-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-3-phenylthiourea?
The canonical SMILES for 1-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-3-phenylthiourea is S=C(N/N=C/c1cn(-c2ccccc2)nc1-c1ccccc1)Nc1ccccc1.
What is the InChIKey of 1-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-3-phenylthiourea?
The InChIKey is OKNSMWSMNBWFKD-LFVJCYFKSA-N. The full InChI is InChI=1S/C23H19N5S/c29-23(25-20-12-6-2-7-13-20)26-24-16-19-17-28(21-14-8-3-9-15-21)27-22(19)18-10-4-1-5-11-18/h1-17H,(H2,25,26,29)/b24-16+.
What are the key properties of 1-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-3-phenylthiourea?
1-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-3-phenylthiourea has a molecular weight of 397.51 g/mol, XLogP of 4.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-3-phenylthiourea is sourced from PubChem (CID 6899908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).