1-(2,3-dichlorophenyl)-3-[[2-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]methyl]thiourea

C16H14Cl2F2N4S — CID 87506288

IUPAC1-(2,3-dichlorophenyl)-3-[[2-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]methyl]thiourea
SMILESFC1(F)CN(c2ncccc2CNC(=S)Nc2cccc(Cl)c2Cl)C1
InChIInChI=1S/C16H14Cl2F2N4S/c17-11-4-1-5-12(13(11)18)23-15(25)22-7-10-3-2-6-21-14(10)24-8-16(19,20)9-24/h1-6H,7-9H2,(H2,22,23,25)
InChIKeyXWGRKPWHEYDSSR-UHFFFAOYSA-N
MW403.29 g/mol
LogP4.33
Rot. Bonds4

About 1-(2,3-dichlorophenyl)-3-[[2-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]methyl]thiourea

1-(2,3-dichlorophenyl)-3-[[2-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]methyl]thiourea (PubChem CID 87506288) has the molecular formula C16H14Cl2F2N4S and a molecular weight of 403.29 g/mol. Its IUPAC name is 1-(2,3-dichlorophenyl)-3-[[2-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]methyl]thiourea.

Molecular Properties

Compound Name1-(2,3-dichlorophenyl)-3-[[2-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]methyl]thiourea
PubChem CID87506288
Molecular FormulaC16H14Cl2F2N4S
Molecular Weight403.29 g/mol
Exact Mass402.03
IUPAC Name1-(2,3-dichlorophenyl)-3-[[2-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]methyl]thiourea
SMILESFC1(F)CN(c2ncccc2CNC(=S)Nc2cccc(Cl)c2Cl)C1
InChIInChI=1S/C16H14Cl2F2N4S/c17-11-4-1-5-12(13(11)18)23-15(25)22-7-10-3-2-6-21-14(10)24-8-16(19,20)9-24/h1-6H,7-9H2,(H2,22,23,25)
InChIKeyXWGRKPWHEYDSSR-UHFFFAOYSA-N
XLogP4.33
TPSA40.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.29
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(2,3-dichlorophenyl)-3-[[2-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]methyl]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-(2,3-dichlorophenyl)-3-[(5-fluoro-2-pyrrolidin-1-yl-3-pyridinyl)methyl]thiourea
CID 87505264
1-[[2-(benzylamino)-3-pyridinyl]methyl]-3-(2,3-dichlorophenyl)thiourea
CID 87505496
1-(2,3-dichlorophenyl)-3-[(2-pyridin-3-yl-3-pyridinyl)methyl]thiourea
CID 86082273
1-(2,3-dichlorophenyl)-3-[(2-methoxyphenyl)methyl]thiourea
CID 19649544
1-(3-chloro-2-methylphenyl)-3-[[2-(dimethylamino)-3-pyridinyl]methyl]thiourea
CID 43076066
1-(2,3-dichlorophenyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea
CID 17380759
1-[(2-chlorophenyl)methyl]-3-naphthalen-1-ylthiourea
CID 19650053
1-(2,3-dichlorophenyl)-3-(2-methoxyethyl)thiourea
CID 8669095
1-(2,3-dichlorophenyl)-3-(2-fluorophenyl)thiourea
CID 4841872
1-[(2-chlorophenyl)methyl]-3-(3-methoxy-2-pyridinyl)thiourea
CID 100607030
1-[[2-(1-benzyl-2-oxo-4-pyridinyl)-3-pyridinyl]methyl]-3-(2,3-dichloro-4-fluorophenyl)thiourea
CID 87505512
N-[[2-(azocan-1-yl)-3-pyridinyl]methyl]-2-(3-chloro-4-hydroxyphenyl)acetamide
CID 56752509

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dichlorophenyl)-3-[[2-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]methyl]thiourea?
The IUPAC name of 1-(2,3-dichlorophenyl)-3-[[2-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]methyl]thiourea (CID 87506288) is 1-(2,3-dichlorophenyl)-3-[[2-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]methyl]thiourea.
What is the SMILES notation for 1-(2,3-dichlorophenyl)-3-[[2-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]methyl]thiourea?
The canonical SMILES for 1-(2,3-dichlorophenyl)-3-[[2-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]methyl]thiourea is FC1(F)CN(c2ncccc2CNC(=S)Nc2cccc(Cl)c2Cl)C1.
What is the InChIKey of 1-(2,3-dichlorophenyl)-3-[[2-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]methyl]thiourea?
The InChIKey is XWGRKPWHEYDSSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2F2N4S/c17-11-4-1-5-12(13(11)18)23-15(25)22-7-10-3-2-6-21-14(10)24-8-16(19,20)9-24/h1-6H,7-9H2,(H2,22,23,25).
What are the key properties of 1-(2,3-dichlorophenyl)-3-[[2-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]methyl]thiourea?
1-(2,3-dichlorophenyl)-3-[[2-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]methyl]thiourea has a molecular weight of 403.29 g/mol, XLogP of 4.33, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dichlorophenyl)-3-[[2-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]methyl]thiourea is sourced from PubChem (CID 87506288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).