[(E)-[1-(2-cyanoethyl)-3-(4-phenylphenyl)pyrazol-4-yl]methylideneamino]thiourea

C20H18N6S — CID 6899916

IUPAC[(E)-[1-(2-cyanoethyl)-3-(4-phenylphenyl)pyrazol-4-yl]methylideneamino]thiourea
SMILESN#CCCn1cc(/C=N/NC(N)=S)c(-c2ccc(-c3ccccc3)cc2)n1
InChIInChI=1S/C20H18N6S/c21-11-4-12-26-14-18(13-23-24-20(22)27)19(25-26)17-9-7-16(8-10-17)15-5-2-1-3-6-15/h1-3,5-10,13-14H,4,12H2,(H3,22,24,27)/b23-13+
InChIKeyPWIXYBHTQMQRBX-YDZHTSKRSA-N
MW374.47 g/mol
LogP3.30
Rot. Bonds6

About [(E)-[1-(2-cyanoethyl)-3-(4-phenylphenyl)pyrazol-4-yl]methylideneamino]thiourea

[(E)-[1-(2-cyanoethyl)-3-(4-phenylphenyl)pyrazol-4-yl]methylideneamino]thiourea (PubChem CID 6899916) has the molecular formula C20H18N6S and a molecular weight of 374.47 g/mol. Its IUPAC name is [(E)-[1-(2-cyanoethyl)-3-(4-phenylphenyl)pyrazol-4-yl]methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-[1-(2-cyanoethyl)-3-(4-phenylphenyl)pyrazol-4-yl]methylideneamino]thiourea
PubChem CID6899916
Molecular FormulaC20H18N6S
Molecular Weight374.47 g/mol
Exact Mass374.13
IUPAC Name[(E)-[1-(2-cyanoethyl)-3-(4-phenylphenyl)pyrazol-4-yl]methylideneamino]thiourea
SMILESN#CCCn1cc(/C=N/NC(N)=S)c(-c2ccc(-c3ccccc3)cc2)n1
InChIInChI=1S/C20H18N6S/c21-11-4-12-26-14-18(13-23-24-20(22)27)19(25-26)17-9-7-16(8-10-17)15-5-2-1-3-6-15/h1-3,5-10,13-14H,4,12H2,(H3,22,24,27)/b23-13+
InChIKeyPWIXYBHTQMQRBX-YDZHTSKRSA-N
XLogP3.30
TPSA92.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-[1-(2-cyanoethyl)-3-(4-phenylphenyl)pyrazol-4-yl]methylideneamino]thiourea?
The IUPAC name of [(E)-[1-(2-cyanoethyl)-3-(4-phenylphenyl)pyrazol-4-yl]methylideneamino]thiourea (CID 6899916) is [(E)-[1-(2-cyanoethyl)-3-(4-phenylphenyl)pyrazol-4-yl]methylideneamino]thiourea.
What is the SMILES notation for [(E)-[1-(2-cyanoethyl)-3-(4-phenylphenyl)pyrazol-4-yl]methylideneamino]thiourea?
The canonical SMILES for [(E)-[1-(2-cyanoethyl)-3-(4-phenylphenyl)pyrazol-4-yl]methylideneamino]thiourea is N#CCCn1cc(/C=N/NC(N)=S)c(-c2ccc(-c3ccccc3)cc2)n1.
What is the InChIKey of [(E)-[1-(2-cyanoethyl)-3-(4-phenylphenyl)pyrazol-4-yl]methylideneamino]thiourea?
The InChIKey is PWIXYBHTQMQRBX-YDZHTSKRSA-N. The full InChI is InChI=1S/C20H18N6S/c21-11-4-12-26-14-18(13-23-24-20(22)27)19(25-26)17-9-7-16(8-10-17)15-5-2-1-3-6-15/h1-3,5-10,13-14H,4,12H2,(H3,22,24,27)/b23-13+.
What are the key properties of [(E)-[1-(2-cyanoethyl)-3-(4-phenylphenyl)pyrazol-4-yl]methylideneamino]thiourea?
[(E)-[1-(2-cyanoethyl)-3-(4-phenylphenyl)pyrazol-4-yl]methylideneamino]thiourea has a molecular weight of 374.47 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[1-(2-cyanoethyl)-3-(4-phenylphenyl)pyrazol-4-yl]methylideneamino]thiourea is sourced from PubChem (CID 6899916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).