1-[4-[[2-(methylamino)-3-pyridinyl]oxymethyl]-2-pyridinyl]-3-(4-phenoxyphenyl)thiourea

C25H23N5O2S — CID 143409241

IUPAC1-[4-[[2-(methylamino)-3-pyridinyl]oxymethyl]-2-pyridinyl]-3-(4-phenoxyphenyl)thiourea
SMILESCNc1ncccc1OCc1ccnc(NC(=S)Nc2ccc(Oc3ccccc3)cc2)c1
InChIInChI=1S/C25H23N5O2S/c1-26-24-22(8-5-14-28-24)31-17-18-13-15-27-23(16-18)30-25(33)29-19-9-11-21(12-10-19)32-20-6-3-2-4-7-20/h2-16H,17H2,1H3,(H,26,28)(H2,27,29,30,33)
InChIKeyAOEFKUOKEIVJHU-UHFFFAOYSA-N
MW457.56 g/mol
LogP5.70
Rot. Bonds8

About 1-[4-[[2-(methylamino)-3-pyridinyl]oxymethyl]-2-pyridinyl]-3-(4-phenoxyphenyl)thiourea

1-[4-[[2-(methylamino)-3-pyridinyl]oxymethyl]-2-pyridinyl]-3-(4-phenoxyphenyl)thiourea (PubChem CID 143409241) has the molecular formula C25H23N5O2S and a molecular weight of 457.56 g/mol. Its IUPAC name is 1-[4-[[2-(methylamino)-3-pyridinyl]oxymethyl]-2-pyridinyl]-3-(4-phenoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[4-[[2-(methylamino)-3-pyridinyl]oxymethyl]-2-pyridinyl]-3-(4-phenoxyphenyl)thiourea
PubChem CID143409241
Molecular FormulaC25H23N5O2S
Molecular Weight457.56 g/mol
Exact Mass457.16
IUPAC Name1-[4-[[2-(methylamino)-3-pyridinyl]oxymethyl]-2-pyridinyl]-3-(4-phenoxyphenyl)thiourea
SMILESCNc1ncccc1OCc1ccnc(NC(=S)Nc2ccc(Oc3ccccc3)cc2)c1
InChIInChI=1S/C25H23N5O2S/c1-26-24-22(8-5-14-28-24)31-17-18-13-15-27-23(16-18)30-25(33)29-19-9-11-21(12-10-19)32-20-6-3-2-4-7-20/h2-16H,17H2,1H3,(H,26,28)(H2,27,29,30,33)
InChIKeyAOEFKUOKEIVJHU-UHFFFAOYSA-N
XLogP5.70
TPSA80.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.56
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[4-[[2-(methylamino)-3-pyridinyl]oxymethyl]-2-pyridinyl]-3-(4-phenoxyphenyl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-phenyl-3-(3-phenylmethoxy-2-pyridinyl)thiourea
CID 11674430
1-(3-phenylmethoxy-2-pyridinyl)-3-propan-2-ylthiourea
CID 142715572
1-(3-methoxyphenyl)-3-(4-phenoxyphenyl)thiourea
CID 1288991
1-phenyl-3-(4-phenylmethoxyphenyl)thiourea
CID 807898
2-[2-[[2-(methylamino)-4-pyridinyl]methoxy]phenyl]ethanol
CID 107714081
N-methyl-4-[(2-nitro-3-pyridinyl)oxymethyl]pyridin-2-amine
CID 62464959
1-(3-ethoxyphenyl)-3-phenylthiourea
CID 3249532
4-[(4-ethoxyphenoxy)methyl]-N-methylpyridin-2-amine
CID 62464065
1-[(2R)-butan-2-yl]-3-(4-phenoxyphenyl)thiourea
CID 7342646
1-[(2S)-butan-2-yl]-3-(4-phenoxyphenyl)thiourea
CID 7342647
1-(2-methylprop-2-enyl)-3-(4-phenoxyphenyl)thiourea
CID 3625084
1-(3-chloro-4-methoxyphenyl)-3-(4-phenoxyphenyl)thiourea
CID 53489432

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-(methylamino)-3-pyridinyl]oxymethyl]-2-pyridinyl]-3-(4-phenoxyphenyl)thiourea?
The IUPAC name of 1-[4-[[2-(methylamino)-3-pyridinyl]oxymethyl]-2-pyridinyl]-3-(4-phenoxyphenyl)thiourea (CID 143409241) is 1-[4-[[2-(methylamino)-3-pyridinyl]oxymethyl]-2-pyridinyl]-3-(4-phenoxyphenyl)thiourea.
What is the SMILES notation for 1-[4-[[2-(methylamino)-3-pyridinyl]oxymethyl]-2-pyridinyl]-3-(4-phenoxyphenyl)thiourea?
The canonical SMILES for 1-[4-[[2-(methylamino)-3-pyridinyl]oxymethyl]-2-pyridinyl]-3-(4-phenoxyphenyl)thiourea is CNc1ncccc1OCc1ccnc(NC(=S)Nc2ccc(Oc3ccccc3)cc2)c1.
What is the InChIKey of 1-[4-[[2-(methylamino)-3-pyridinyl]oxymethyl]-2-pyridinyl]-3-(4-phenoxyphenyl)thiourea?
The InChIKey is AOEFKUOKEIVJHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O2S/c1-26-24-22(8-5-14-28-24)31-17-18-13-15-27-23(16-18)30-25(33)29-19-9-11-21(12-10-19)32-20-6-3-2-4-7-20/h2-16H,17H2,1H3,(H,26,28)(H2,27,29,30,33).
What are the key properties of 1-[4-[[2-(methylamino)-3-pyridinyl]oxymethyl]-2-pyridinyl]-3-(4-phenoxyphenyl)thiourea?
1-[4-[[2-(methylamino)-3-pyridinyl]oxymethyl]-2-pyridinyl]-3-(4-phenoxyphenyl)thiourea has a molecular weight of 457.56 g/mol, XLogP of 5.70, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-(methylamino)-3-pyridinyl]oxymethyl]-2-pyridinyl]-3-(4-phenoxyphenyl)thiourea is sourced from PubChem (CID 143409241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).