[(E)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]thiourea

C11H11N5S — CID 135446678

IUPAC[(E)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]thiourea
SMILESNC(=S)N/N=C/c1cn[nH]c1-c1ccccc1
InChIInChI=1S/C11H11N5S/c12-11(17)16-14-7-9-6-13-15-10(9)8-4-2-1-3-5-8/h1-7H,(H,13,15)(H3,12,16,17)/b14-7+
InChIKeyCNUFVDRGRFSWEU-VGOFMYFVSA-N
MW245.31 g/mol
LogP1.24
Rot. Bonds3

About [(E)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]thiourea

[(E)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]thiourea (PubChem CID 135446678) has the molecular formula C11H11N5S and a molecular weight of 245.31 g/mol. Its IUPAC name is [(E)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]thiourea
PubChem CID135446678
Molecular FormulaC11H11N5S
Molecular Weight245.31 g/mol
Exact Mass245.07
IUPAC Name[(E)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]thiourea
SMILESNC(=S)N/N=C/c1cn[nH]c1-c1ccccc1
InChIInChI=1S/C11H11N5S/c12-11(17)16-14-7-9-6-13-15-10(9)8-4-2-1-3-5-8/h1-7H,(H,13,15)(H3,12,16,17)/b14-7+
InChIKeyCNUFVDRGRFSWEU-VGOFMYFVSA-N
XLogP1.24
TPSA79.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.31
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of [(E)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]thiourea?
The IUPAC name of [(E)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]thiourea (CID 135446678) is [(E)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]thiourea.
What is the SMILES notation for [(E)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]thiourea?
The canonical SMILES for [(E)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]thiourea is NC(=S)N/N=C/c1cn[nH]c1-c1ccccc1.
What is the InChIKey of [(E)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]thiourea?
The InChIKey is CNUFVDRGRFSWEU-VGOFMYFVSA-N. The full InChI is InChI=1S/C11H11N5S/c12-11(17)16-14-7-9-6-13-15-10(9)8-4-2-1-3-5-8/h1-7H,(H,13,15)(H3,12,16,17)/b14-7+.
What are the key properties of [(E)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]thiourea?
[(E)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]thiourea has a molecular weight of 245.31 g/mol, XLogP of 1.24, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]thiourea is sourced from PubChem (CID 135446678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).