1-ethyl-3-[(E)-[(4-methylphenyl)-pyridin-2-ylmethylidene]amino]thiourea

C16H18N4S — CID 71717320

IUPAC1-ethyl-3-[(E)-[(4-methylphenyl)-pyridin-2-ylmethylidene]amino]thiourea
SMILESCCNC(=S)N/N=C(\c1ccc(C)cc1)c1ccccn1
InChIInChI=1S/C16H18N4S/c1-3-17-16(21)20-19-15(14-6-4-5-11-18-14)13-9-7-12(2)8-10-13/h4-11H,3H2,1-2H3,(H2,17,20,21)/b19-15+
InChIKeyRLGPAZRNGILLNI-XDJHFCHBSA-N
MW298.42 g/mol
LogP2.63
Rot. Bonds4

About 1-ethyl-3-[(E)-[(4-methylphenyl)-pyridin-2-ylmethylidene]amino]thiourea

1-ethyl-3-[(E)-[(4-methylphenyl)-pyridin-2-ylmethylidene]amino]thiourea (PubChem CID 71717320) has the molecular formula C16H18N4S and a molecular weight of 298.42 g/mol. Its IUPAC name is 1-ethyl-3-[(E)-[(4-methylphenyl)-pyridin-2-ylmethylidene]amino]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[(E)-[(4-methylphenyl)-pyridin-2-ylmethylidene]amino]thiourea
PubChem CID71717320
Molecular FormulaC16H18N4S
Molecular Weight298.42 g/mol
Exact Mass298.13
IUPAC Name1-ethyl-3-[(E)-[(4-methylphenyl)-pyridin-2-ylmethylidene]amino]thiourea
SMILESCCNC(=S)N/N=C(\c1ccc(C)cc1)c1ccccn1
InChIInChI=1S/C16H18N4S/c1-3-17-16(21)20-19-15(14-6-4-5-11-18-14)13-9-7-12(2)8-10-13/h4-11H,3H2,1-2H3,(H2,17,20,21)/b19-15+
InChIKeyRLGPAZRNGILLNI-XDJHFCHBSA-N
XLogP2.63
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 52.63
H-Bond Donors ≤ 52
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 1-ethyl-3-[(E)-[(4-methylphenyl)-pyridin-2-ylmethylidene]amino]thiourea?
The IUPAC name of 1-ethyl-3-[(E)-[(4-methylphenyl)-pyridin-2-ylmethylidene]amino]thiourea (CID 71717320) is 1-ethyl-3-[(E)-[(4-methylphenyl)-pyridin-2-ylmethylidene]amino]thiourea.
What is the SMILES notation for 1-ethyl-3-[(E)-[(4-methylphenyl)-pyridin-2-ylmethylidene]amino]thiourea?
The canonical SMILES for 1-ethyl-3-[(E)-[(4-methylphenyl)-pyridin-2-ylmethylidene]amino]thiourea is CCNC(=S)N/N=C(\c1ccc(C)cc1)c1ccccn1.
What is the InChIKey of 1-ethyl-3-[(E)-[(4-methylphenyl)-pyridin-2-ylmethylidene]amino]thiourea?
The InChIKey is RLGPAZRNGILLNI-XDJHFCHBSA-N. The full InChI is InChI=1S/C16H18N4S/c1-3-17-16(21)20-19-15(14-6-4-5-11-18-14)13-9-7-12(2)8-10-13/h4-11H,3H2,1-2H3,(H2,17,20,21)/b19-15+.
What are the key properties of 1-ethyl-3-[(E)-[(4-methylphenyl)-pyridin-2-ylmethylidene]amino]thiourea?
1-ethyl-3-[(E)-[(4-methylphenyl)-pyridin-2-ylmethylidene]amino]thiourea has a molecular weight of 298.42 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(E)-[(4-methylphenyl)-pyridin-2-ylmethylidene]amino]thiourea is sourced from PubChem (CID 71717320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).