1-(2,3-dichlorophenyl)-3-[(5-fluoro-2-pyrrolidin-1-yl-3-pyridinyl)methyl]thiourea

C17H17Cl2FN4S — CID 87505264

IUPAC1-(2,3-dichlorophenyl)-3-[(5-fluoro-2-pyrrolidin-1-yl-3-pyridinyl)methyl]thiourea
SMILESFc1cnc(N2CCCC2)c(CNC(=S)Nc2cccc(Cl)c2Cl)c1
InChIInChI=1S/C17H17Cl2FN4S/c18-13-4-3-5-14(15(13)19)23-17(25)22-9-11-8-12(20)10-21-16(11)24-6-1-2-7-24/h3-5,8,10H,1-2,6-7,9H2,(H2,22,23,25)
InChIKeyZLHWOZCXDZCUOC-UHFFFAOYSA-N
MW399.32 g/mol
LogP4.61
Rot. Bonds4

About 1-(2,3-dichlorophenyl)-3-[(5-fluoro-2-pyrrolidin-1-yl-3-pyridinyl)methyl]thiourea

1-(2,3-dichlorophenyl)-3-[(5-fluoro-2-pyrrolidin-1-yl-3-pyridinyl)methyl]thiourea (PubChem CID 87505264) has the molecular formula C17H17Cl2FN4S and a molecular weight of 399.32 g/mol. Its IUPAC name is 1-(2,3-dichlorophenyl)-3-[(5-fluoro-2-pyrrolidin-1-yl-3-pyridinyl)methyl]thiourea.

Molecular Properties

Compound Name1-(2,3-dichlorophenyl)-3-[(5-fluoro-2-pyrrolidin-1-yl-3-pyridinyl)methyl]thiourea
PubChem CID87505264
Molecular FormulaC17H17Cl2FN4S
Molecular Weight399.32 g/mol
Exact Mass398.05
IUPAC Name1-(2,3-dichlorophenyl)-3-[(5-fluoro-2-pyrrolidin-1-yl-3-pyridinyl)methyl]thiourea
SMILESFc1cnc(N2CCCC2)c(CNC(=S)Nc2cccc(Cl)c2Cl)c1
InChIInChI=1S/C17H17Cl2FN4S/c18-13-4-3-5-14(15(13)19)23-17(25)22-9-11-8-12(20)10-21-16(11)24-6-1-2-7-24/h3-5,8,10H,1-2,6-7,9H2,(H2,22,23,25)
InChIKeyZLHWOZCXDZCUOC-UHFFFAOYSA-N
XLogP4.61
TPSA40.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.32
LogP ≤ 54.61
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

1-(2,3-dichlorophenyl)-3-[[2-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]methyl]thiourea
CID 87506288
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
N-[(5-fluoro-2-pyrrolidin-1-yl-3-pyridinyl)methyl]propan-2-amine
CID 114035146
1-[[2-(benzylamino)-3-pyridinyl]methyl]-3-(2,3-dichlorophenyl)thiourea
CID 87505496
1-(2,3-dichlorophenyl)-3-(2,5-difluorophenyl)thiourea
CID 17381854
1-(2,3-dichlorophenyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea
CID 17380759
1-[4,6-bis(azepan-1-yl)pyrimidin-2-yl]-3-[(2-chlorophenyl)methyl]thiourea
CID 100782030
1-(2,3-dichlorophenyl)-3-(2-fluorophenyl)thiourea
CID 4841872
1-(2,3-dichlorophenyl)-3-[4-(piperidin-1-ylmethyl)phenyl]thiourea;hydrochloride
CID 2956827
2-(3-fluorophenyl)-N-[(2-piperidin-1-yl-3-pyridinyl)methyl]acetamide
CID 51093862
N-(2,3-dichlorophenyl)-5-pyrrolidin-1-ylpyridine-2-carboxamide
CID 109182144

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dichlorophenyl)-3-[(5-fluoro-2-pyrrolidin-1-yl-3-pyridinyl)methyl]thiourea?
The IUPAC name of 1-(2,3-dichlorophenyl)-3-[(5-fluoro-2-pyrrolidin-1-yl-3-pyridinyl)methyl]thiourea (CID 87505264) is 1-(2,3-dichlorophenyl)-3-[(5-fluoro-2-pyrrolidin-1-yl-3-pyridinyl)methyl]thiourea.
What is the SMILES notation for 1-(2,3-dichlorophenyl)-3-[(5-fluoro-2-pyrrolidin-1-yl-3-pyridinyl)methyl]thiourea?
The canonical SMILES for 1-(2,3-dichlorophenyl)-3-[(5-fluoro-2-pyrrolidin-1-yl-3-pyridinyl)methyl]thiourea is Fc1cnc(N2CCCC2)c(CNC(=S)Nc2cccc(Cl)c2Cl)c1.
What is the InChIKey of 1-(2,3-dichlorophenyl)-3-[(5-fluoro-2-pyrrolidin-1-yl-3-pyridinyl)methyl]thiourea?
The InChIKey is ZLHWOZCXDZCUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2FN4S/c18-13-4-3-5-14(15(13)19)23-17(25)22-9-11-8-12(20)10-21-16(11)24-6-1-2-7-24/h3-5,8,10H,1-2,6-7,9H2,(H2,22,23,25).
What are the key properties of 1-(2,3-dichlorophenyl)-3-[(5-fluoro-2-pyrrolidin-1-yl-3-pyridinyl)methyl]thiourea?
1-(2,3-dichlorophenyl)-3-[(5-fluoro-2-pyrrolidin-1-yl-3-pyridinyl)methyl]thiourea has a molecular weight of 399.32 g/mol, XLogP of 4.61, 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-[(5-fluoro-2-pyrrolidin-1-yl-3-pyridinyl)methyl]thiourea is sourced from PubChem (CID 87505264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).