1-(4-ethylphenyl)-3-[(E)-1-pyridin-2-ylethylideneamino]thiourea

C16H18N4S — CID 5367269

IUPAC1-(4-ethylphenyl)-3-[(E)-1-pyridin-2-ylethylideneamino]thiourea
SMILESCCc1ccc(NC(=S)N/N=C(\C)c2ccccn2)cc1
InChIInChI=1S/C16H18N4S/c1-3-13-7-9-14(10-8-13)18-16(21)20-19-12(2)15-6-4-5-11-17-15/h4-11H,3H2,1-2H3,(H2,18,20,21)/b19-12+
InChIKeyHTPWYRMGPUTIGJ-XDHOZWIPSA-N
MW298.42 g/mol
LogP3.35
Rot. Bonds4

About 1-(4-ethylphenyl)-3-[(E)-1-pyridin-2-ylethylideneamino]thiourea

1-(4-ethylphenyl)-3-[(E)-1-pyridin-2-ylethylideneamino]thiourea (PubChem CID 5367269) has the molecular formula C16H18N4S and a molecular weight of 298.42 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-3-[(E)-1-pyridin-2-ylethylideneamino]thiourea.

Molecular Properties

Compound Name1-(4-ethylphenyl)-3-[(E)-1-pyridin-2-ylethylideneamino]thiourea
PubChem CID5367269
Molecular FormulaC16H18N4S
Molecular Weight298.42 g/mol
Exact Mass298.13
IUPAC Name1-(4-ethylphenyl)-3-[(E)-1-pyridin-2-ylethylideneamino]thiourea
SMILESCCc1ccc(NC(=S)N/N=C(\C)c2ccccn2)cc1
InChIInChI=1S/C16H18N4S/c1-3-13-7-9-14(10-8-13)18-16(21)20-19-12(2)15-6-4-5-11-17-15/h4-11H,3H2,1-2H3,(H2,18,20,21)/b19-12+
InChIKeyHTPWYRMGPUTIGJ-XDHOZWIPSA-N
XLogP3.35
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 ≤ 53.35
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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Related Compounds

1-[(Z)-1-pyridin-2-ylethylideneamino]-3-(4-sulfamoylphenyl)thiourea
CID 5464849
copper 1-ethyl-3-(1-pyridin-2-ylethylideneamino)thiourea
CID 50910440
1-methyl-3-(1-pyridin-2-ylethylideneamino)thiourea
CID 3005983
1-butan-2-yl-3-[(Z)-1-pyridin-2-ylethylideneamino]thiourea
CID 5468466
1-(furan-2-yl)-3-[(E)-1-pyridin-2-ylethylideneamino]thiourea
CID 175785204
1-(2-phenylethyl)-3-(1-pyridin-2-ylethylideneamino)thiourea
CID 3351585
(1-pyridin-2-ylethylideneamino)carbamodithioic acid
CID 71331582
aluminum (1-pyridin-2-ylethylideneamino)thiourea
CID 50910891
(1-pyridin-2-ylethylideneamino)thiourea;rhodium
CID 175077366
1-[2-(diethylamino)ethyl]-3-[(E)-1-pyridin-2-ylethylideneamino]thiourea;dihydrobromide
CID 12799010
1-butyl-3-(1-pyridin-2-ylethylideneamino)thiourea;dichlorocopper
CID 3005753
1-(1-phenylethylideneamino)-3-[4-[(1-pyridin-2-ylethylideneamino)carbamothioylamino]butyl]thiourea
CID 3005018

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-3-[(E)-1-pyridin-2-ylethylideneamino]thiourea?
The IUPAC name of 1-(4-ethylphenyl)-3-[(E)-1-pyridin-2-ylethylideneamino]thiourea (CID 5367269) is 1-(4-ethylphenyl)-3-[(E)-1-pyridin-2-ylethylideneamino]thiourea.
What is the SMILES notation for 1-(4-ethylphenyl)-3-[(E)-1-pyridin-2-ylethylideneamino]thiourea?
The canonical SMILES for 1-(4-ethylphenyl)-3-[(E)-1-pyridin-2-ylethylideneamino]thiourea is CCc1ccc(NC(=S)N/N=C(\C)c2ccccn2)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-3-[(E)-1-pyridin-2-ylethylideneamino]thiourea?
The InChIKey is HTPWYRMGPUTIGJ-XDHOZWIPSA-N. The full InChI is InChI=1S/C16H18N4S/c1-3-13-7-9-14(10-8-13)18-16(21)20-19-12(2)15-6-4-5-11-17-15/h4-11H,3H2,1-2H3,(H2,18,20,21)/b19-12+.
What are the key properties of 1-(4-ethylphenyl)-3-[(E)-1-pyridin-2-ylethylideneamino]thiourea?
1-(4-ethylphenyl)-3-[(E)-1-pyridin-2-ylethylideneamino]thiourea has a molecular weight of 298.42 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-3-[(E)-1-pyridin-2-ylethylideneamino]thiourea is sourced from PubChem (CID 5367269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).