[(E)-[cyclopropyl-(4-ethylphenyl)methylidene]amino]thiourea

C13H17N3S — CID 5464742

IUPAC[(E)-[cyclopropyl-(4-ethylphenyl)methylidene]amino]thiourea
SMILESCCc1ccc(/C(=N/NC(N)=S)C2CC2)cc1
InChIInChI=1S/C13H17N3S/c1-2-9-3-5-10(6-4-9)12(11-7-8-11)15-16-13(14)17/h3-6,11H,2,7-8H2,1H3,(H3,14,16,17)/b15-12-
InChIKeyJUAXBUNPKHPHHJ-QINSGFPZSA-N
MW247.37 g/mol
LogP2.20
Rot. Bonds4

About [(E)-[cyclopropyl-(4-ethylphenyl)methylidene]amino]thiourea

[(E)-[cyclopropyl-(4-ethylphenyl)methylidene]amino]thiourea (PubChem CID 5464742) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is [(E)-[cyclopropyl-(4-ethylphenyl)methylidene]amino]thiourea.

Molecular Properties

Compound Name[(E)-[cyclopropyl-(4-ethylphenyl)methylidene]amino]thiourea
PubChem CID5464742
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC Name[(E)-[cyclopropyl-(4-ethylphenyl)methylidene]amino]thiourea
SMILESCCc1ccc(/C(=N/NC(N)=S)C2CC2)cc1
InChIInChI=1S/C13H17N3S/c1-2-9-3-5-10(6-4-9)12(11-7-8-11)15-16-13(14)17/h3-6,11H,2,7-8H2,1H3,(H3,14,16,17)/b15-12-
InChIKeyJUAXBUNPKHPHHJ-QINSGFPZSA-N
XLogP2.20
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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)-[cyclopropyl-(4-ethylphenyl)methylidene]amino]thiourea?
The IUPAC name of [(E)-[cyclopropyl-(4-ethylphenyl)methylidene]amino]thiourea (CID 5464742) is [(E)-[cyclopropyl-(4-ethylphenyl)methylidene]amino]thiourea.
What is the SMILES notation for [(E)-[cyclopropyl-(4-ethylphenyl)methylidene]amino]thiourea?
The canonical SMILES for [(E)-[cyclopropyl-(4-ethylphenyl)methylidene]amino]thiourea is CCc1ccc(/C(=N/NC(N)=S)C2CC2)cc1.
What is the InChIKey of [(E)-[cyclopropyl-(4-ethylphenyl)methylidene]amino]thiourea?
The InChIKey is JUAXBUNPKHPHHJ-QINSGFPZSA-N. The full InChI is InChI=1S/C13H17N3S/c1-2-9-3-5-10(6-4-9)12(11-7-8-11)15-16-13(14)17/h3-6,11H,2,7-8H2,1H3,(H3,14,16,17)/b15-12-.
What are the key properties of [(E)-[cyclopropyl-(4-ethylphenyl)methylidene]amino]thiourea?
[(E)-[cyclopropyl-(4-ethylphenyl)methylidene]amino]thiourea has a molecular weight of 247.37 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[cyclopropyl-(4-ethylphenyl)methylidene]amino]thiourea is sourced from PubChem (CID 5464742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).