1-(2-phenylethyl)-3-(1-pyridin-2-ylethylideneamino)thiourea

C16H18N4S — CID 3351585

IUPAC1-(2-phenylethyl)-3-(1-pyridin-2-ylethylideneamino)thiourea
SMILESCC(=NNC(=S)NCCc1ccccc1)c1ccccn1
InChIInChI=1S/C16H18N4S/c1-13(15-9-5-6-11-17-15)19-20-16(21)18-12-10-14-7-3-2-4-8-14/h2-9,11H,10,12H2,1H3,(H2,18,20,21)
InChIKeyFXUCEMBJWUSEDC-UHFFFAOYSA-N
MW298.42 g/mol
LogP2.51
Rot. Bonds5

About 1-(2-phenylethyl)-3-(1-pyridin-2-ylethylideneamino)thiourea

1-(2-phenylethyl)-3-(1-pyridin-2-ylethylideneamino)thiourea (PubChem CID 3351585) has the molecular formula C16H18N4S and a molecular weight of 298.42 g/mol. Its IUPAC name is 1-(2-phenylethyl)-3-(1-pyridin-2-ylethylideneamino)thiourea.

Molecular Properties

Compound Name1-(2-phenylethyl)-3-(1-pyridin-2-ylethylideneamino)thiourea
PubChem CID3351585
Molecular FormulaC16H18N4S
Molecular Weight298.42 g/mol
Exact Mass298.13
IUPAC Name1-(2-phenylethyl)-3-(1-pyridin-2-ylethylideneamino)thiourea
SMILESCC(=NNC(=S)NCCc1ccccc1)c1ccccn1
InChIInChI=1S/C16H18N4S/c1-13(15-9-5-6-11-17-15)19-20-16(21)18-12-10-14-7-3-2-4-8-14/h2-9,11H,10,12H2,1H3,(H2,18,20,21)
InChIKeyFXUCEMBJWUSEDC-UHFFFAOYSA-N
XLogP2.51
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 52.51
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-(1-phenylethylideneamino)-3-[4-[(1-pyridin-2-ylethylideneamino)carbamothioylamino]butyl]thiourea
CID 3005018
copper 1-ethyl-3-(1-pyridin-2-ylethylideneamino)thiourea
CID 50910440
1-butyl-3-(1-pyridin-2-ylethylideneamino)thiourea;dichlorocopper
CID 3005753
1-[2-(diethylamino)ethyl]-3-[(E)-1-pyridin-2-ylethylideneamino]thiourea;dihydrobromide
CID 12799010
1-methyl-3-(1-pyridin-2-ylethylideneamino)thiourea
CID 3005983
bis(benzyl N-(1-pyridin-2-ylethylideneamino)carbamodithioate);copper
CID 50911424
bis(benzyl N-(1-pyridin-2-ylethylideneamino)carbamodithioate);zinc
CID 50919422
1-(4-ethylphenyl)-3-[(E)-1-pyridin-2-ylethylideneamino]thiourea
CID 5367269
1-methyl-1-(2-phenylethylsulfanyl)-3-[(Z)-1-pyridin-2-ylethylideneamino]urea
CID 20845582
(1-pyridin-2-ylethylideneamino)carbamodithioic acid
CID 71331582
1-butan-2-yl-3-[(Z)-1-pyridin-2-ylethylideneamino]thiourea
CID 5468466
benzyl N-[(Z)-1-pyridin-2-ylethylideneamino]carbamodithioate;benzyl N-[(E)-1-pyridin-2-ylethylideneamino]carbamodithioate;dimethyltin
CID 20843990

Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylethyl)-3-(1-pyridin-2-ylethylideneamino)thiourea?
The IUPAC name of 1-(2-phenylethyl)-3-(1-pyridin-2-ylethylideneamino)thiourea (CID 3351585) is 1-(2-phenylethyl)-3-(1-pyridin-2-ylethylideneamino)thiourea.
What is the SMILES notation for 1-(2-phenylethyl)-3-(1-pyridin-2-ylethylideneamino)thiourea?
The canonical SMILES for 1-(2-phenylethyl)-3-(1-pyridin-2-ylethylideneamino)thiourea is CC(=NNC(=S)NCCc1ccccc1)c1ccccn1.
What is the InChIKey of 1-(2-phenylethyl)-3-(1-pyridin-2-ylethylideneamino)thiourea?
The InChIKey is FXUCEMBJWUSEDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4S/c1-13(15-9-5-6-11-17-15)19-20-16(21)18-12-10-14-7-3-2-4-8-14/h2-9,11H,10,12H2,1H3,(H2,18,20,21).
What are the key properties of 1-(2-phenylethyl)-3-(1-pyridin-2-ylethylideneamino)thiourea?
1-(2-phenylethyl)-3-(1-pyridin-2-ylethylideneamino)thiourea has a molecular weight of 298.42 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylethyl)-3-(1-pyridin-2-ylethylideneamino)thiourea is sourced from PubChem (CID 3351585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).