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

C14H13BrN6S — CID 6899915

IUPAC[(E)-[3-(4-bromophenyl)-1-(2-cyanoethyl)pyrazol-4-yl]methylideneamino]thiourea
SMILESN#CCCn1cc(/C=N/NC(N)=S)c(-c2ccc(Br)cc2)n1
InChIInChI=1S/C14H13BrN6S/c15-12-4-2-10(3-5-12)13-11(8-18-19-14(17)22)9-21(20-13)7-1-6-16/h2-5,8-9H,1,7H2,(H3,17,19,22)/b18-8+
InChIKeyWYHUOAPUTIIPIK-QGMBQPNBSA-N
MW377.27 g/mol
LogP2.39
Rot. Bonds5

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

[(E)-[3-(4-bromophenyl)-1-(2-cyanoethyl)pyrazol-4-yl]methylideneamino]thiourea (PubChem CID 6899915) has the molecular formula C14H13BrN6S and a molecular weight of 377.27 g/mol. Its IUPAC name is [(E)-[3-(4-bromophenyl)-1-(2-cyanoethyl)pyrazol-4-yl]methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-[3-(4-bromophenyl)-1-(2-cyanoethyl)pyrazol-4-yl]methylideneamino]thiourea
PubChem CID6899915
Molecular FormulaC14H13BrN6S
Molecular Weight377.27 g/mol
Exact Mass376.01
IUPAC Name[(E)-[3-(4-bromophenyl)-1-(2-cyanoethyl)pyrazol-4-yl]methylideneamino]thiourea
SMILESN#CCCn1cc(/C=N/NC(N)=S)c(-c2ccc(Br)cc2)n1
InChIInChI=1S/C14H13BrN6S/c15-12-4-2-10(3-5-12)13-11(8-18-19-14(17)22)9-21(20-13)7-1-6-16/h2-5,8-9H,1,7H2,(H3,17,19,22)/b18-8+
InChIKeyWYHUOAPUTIIPIK-QGMBQPNBSA-N
XLogP2.39
TPSA92.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.27
LogP ≤ 52.39
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)-[3-(4-bromophenyl)-1-(2-cyanoethyl)pyrazol-4-yl]methylideneamino]thiourea?
The IUPAC name of [(E)-[3-(4-bromophenyl)-1-(2-cyanoethyl)pyrazol-4-yl]methylideneamino]thiourea (CID 6899915) is [(E)-[3-(4-bromophenyl)-1-(2-cyanoethyl)pyrazol-4-yl]methylideneamino]thiourea.
What is the SMILES notation for [(E)-[3-(4-bromophenyl)-1-(2-cyanoethyl)pyrazol-4-yl]methylideneamino]thiourea?
The canonical SMILES for [(E)-[3-(4-bromophenyl)-1-(2-cyanoethyl)pyrazol-4-yl]methylideneamino]thiourea is N#CCCn1cc(/C=N/NC(N)=S)c(-c2ccc(Br)cc2)n1.
What is the InChIKey of [(E)-[3-(4-bromophenyl)-1-(2-cyanoethyl)pyrazol-4-yl]methylideneamino]thiourea?
The InChIKey is WYHUOAPUTIIPIK-QGMBQPNBSA-N. The full InChI is InChI=1S/C14H13BrN6S/c15-12-4-2-10(3-5-12)13-11(8-18-19-14(17)22)9-21(20-13)7-1-6-16/h2-5,8-9H,1,7H2,(H3,17,19,22)/b18-8+.
What are the key properties of [(E)-[3-(4-bromophenyl)-1-(2-cyanoethyl)pyrazol-4-yl]methylideneamino]thiourea?
[(E)-[3-(4-bromophenyl)-1-(2-cyanoethyl)pyrazol-4-yl]methylideneamino]thiourea has a molecular weight of 377.27 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[3-(4-bromophenyl)-1-(2-cyanoethyl)pyrazol-4-yl]methylideneamino]thiourea is sourced from PubChem (CID 6899915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).