1-(2,6-dimethylphenyl)-3-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]thiourea

C23H25N3OS — CID 43075928

IUPAC1-(2,6-dimethylphenyl)-3-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]thiourea
SMILESCc1cccc(C)c1NC(=S)NC(C)c1ccc(OCc2cccnc2)cc1
InChIInChI=1S/C23H25N3OS/c1-16-6-4-7-17(2)22(16)26-23(28)25-18(3)20-9-11-21(12-10-20)27-15-19-8-5-13-24-14-19/h4-14,18H,15H2,1-3H3,(H2,25,26,28)
InChIKeyJEZKGTRJJVPOOX-UHFFFAOYSA-N
MW391.54 g/mol
LogP5.33
Rot. Bonds6

About 1-(2,6-dimethylphenyl)-3-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]thiourea

1-(2,6-dimethylphenyl)-3-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]thiourea (PubChem CID 43075928) has the molecular formula C23H25N3OS and a molecular weight of 391.54 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-3-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]thiourea.

Molecular Properties

Compound Name1-(2,6-dimethylphenyl)-3-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]thiourea
PubChem CID43075928
Molecular FormulaC23H25N3OS
Molecular Weight391.54 g/mol
Exact Mass391.17
IUPAC Name1-(2,6-dimethylphenyl)-3-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]thiourea
SMILESCc1cccc(C)c1NC(=S)NC(C)c1ccc(OCc2cccnc2)cc1
InChIInChI=1S/C23H25N3OS/c1-16-6-4-7-17(2)22(16)26-23(28)25-18(3)20-9-11-21(12-10-20)27-15-19-8-5-13-24-14-19/h4-14,18H,15H2,1-3H3,(H2,25,26,28)
InChIKeyJEZKGTRJJVPOOX-UHFFFAOYSA-N
XLogP5.33
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.54
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[[(1R)-1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]amino]methyl]phenol
CID 95276770
2,5-dimethyl-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]benzamide
CID 46454003
1-[4-(pyridin-3-ylmethoxy)phenyl]ethanol
CID 43503736
2-(3,5-dimethylpyrazol-1-yl)-N-[(1R)-1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]acetamide
CID 51943853
5-bromo-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]furan-2-carboxamide
CID 55692986
2-(2-oxo-1-pyridinyl)-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]acetamide
CID 46470469
2-[[[(1S)-1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]amino]methyl]phenol
CID 95567478
N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]-3-(pyrimidin-2-ylamino)propanamide
CID 55838629
1-(2,2-difluoroethyl)-1-methyl-3-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]urea
CID 71879259
1-(2,2-difluoroethyl)-1-methyl-3-[(1S)-1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]urea
CID 97020773
5-(methoxymethyl)-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]furan-2-carboxamide
CID 78872272
2-propan-2-ylsulfanyl-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]benzamide
CID 55967852

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylphenyl)-3-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]thiourea?
The IUPAC name of 1-(2,6-dimethylphenyl)-3-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]thiourea (CID 43075928) is 1-(2,6-dimethylphenyl)-3-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]thiourea.
What is the SMILES notation for 1-(2,6-dimethylphenyl)-3-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]thiourea?
The canonical SMILES for 1-(2,6-dimethylphenyl)-3-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]thiourea is Cc1cccc(C)c1NC(=S)NC(C)c1ccc(OCc2cccnc2)cc1.
What is the InChIKey of 1-(2,6-dimethylphenyl)-3-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]thiourea?
The InChIKey is JEZKGTRJJVPOOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3OS/c1-16-6-4-7-17(2)22(16)26-23(28)25-18(3)20-9-11-21(12-10-20)27-15-19-8-5-13-24-14-19/h4-14,18H,15H2,1-3H3,(H2,25,26,28).
What are the key properties of 1-(2,6-dimethylphenyl)-3-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]thiourea?
1-(2,6-dimethylphenyl)-3-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]thiourea has a molecular weight of 391.54 g/mol, XLogP of 5.33, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylphenyl)-3-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]thiourea is sourced from PubChem (CID 43075928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).