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

C14H14N6S — CID 6899913

IUPAC[(E)-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]methylideneamino]thiourea
SMILESN#CCCn1cc(/C=N/NC(N)=S)c(-c2ccccc2)n1
InChIInChI=1S/C14H14N6S/c15-7-4-8-20-10-12(9-17-18-14(16)21)13(19-20)11-5-2-1-3-6-11/h1-3,5-6,9-10H,4,8H2,(H3,16,18,21)/b17-9+
InChIKeyBBZLLQZQZBAWOS-RQZCQDPDSA-N
MW298.38 g/mol
LogP1.63
Rot. Bonds5

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

[(E)-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]methylideneamino]thiourea (PubChem CID 6899913) has the molecular formula C14H14N6S and a molecular weight of 298.38 g/mol. Its IUPAC name is [(E)-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]methylideneamino]thiourea
PubChem CID6899913
Molecular FormulaC14H14N6S
Molecular Weight298.38 g/mol
Exact Mass298.10
IUPAC Name[(E)-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]methylideneamino]thiourea
SMILESN#CCCn1cc(/C=N/NC(N)=S)c(-c2ccccc2)n1
InChIInChI=1S/C14H14N6S/c15-7-4-8-20-10-12(9-17-18-14(16)21)13(19-20)11-5-2-1-3-6-11/h1-3,5-6,9-10H,4,8H2,(H3,16,18,21)/b17-9+
InChIKeyBBZLLQZQZBAWOS-RQZCQDPDSA-N
XLogP1.63
TPSA92.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 51.63
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-phenylpyrazol-4-yl]methylideneamino]thiourea?
The IUPAC name of [(E)-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]methylideneamino]thiourea (CID 6899913) is [(E)-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]methylideneamino]thiourea.
What is the SMILES notation for [(E)-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]methylideneamino]thiourea?
The canonical SMILES for [(E)-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]methylideneamino]thiourea is N#CCCn1cc(/C=N/NC(N)=S)c(-c2ccccc2)n1.
What is the InChIKey of [(E)-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]methylideneamino]thiourea?
The InChIKey is BBZLLQZQZBAWOS-RQZCQDPDSA-N. The full InChI is InChI=1S/C14H14N6S/c15-7-4-8-20-10-12(9-17-18-14(16)21)13(19-20)11-5-2-1-3-6-11/h1-3,5-6,9-10H,4,8H2,(H3,16,18,21)/b17-9+.
What are the key properties of [(E)-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]methylideneamino]thiourea?
[(E)-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]methylideneamino]thiourea has a molecular weight of 298.38 g/mol, XLogP of 1.63, 5 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-phenylpyrazol-4-yl]methylideneamino]thiourea is sourced from PubChem (CID 6899913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).