1-(5-chloro-2-pyridinyl)-3-[2-(2,6-difluorophenyl)ethyl]thiourea

C14H12ClF2N3S — CID 3001259

IUPAC1-(5-chloro-2-pyridinyl)-3-[2-(2,6-difluorophenyl)ethyl]thiourea
SMILESFc1cccc(F)c1CCNC(=S)Nc1ccc(Cl)cn1
InChIInChI=1S/C14H12ClF2N3S/c15-9-4-5-13(19-8-9)20-14(21)18-7-6-10-11(16)2-1-3-12(10)17/h1-5,8H,6-7H2,(H2,18,19,20,21)
InChIKeyXUPVDHBYPATSFM-UHFFFAOYSA-N
MW327.79 g/mol
LogP3.54
Rot. Bonds4

About 1-(5-chloro-2-pyridinyl)-3-[2-(2,6-difluorophenyl)ethyl]thiourea

1-(5-chloro-2-pyridinyl)-3-[2-(2,6-difluorophenyl)ethyl]thiourea (PubChem CID 3001259) has the molecular formula C14H12ClF2N3S and a molecular weight of 327.79 g/mol. Its IUPAC name is 1-(5-chloro-2-pyridinyl)-3-[2-(2,6-difluorophenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-(5-chloro-2-pyridinyl)-3-[2-(2,6-difluorophenyl)ethyl]thiourea
PubChem CID3001259
Molecular FormulaC14H12ClF2N3S
Molecular Weight327.79 g/mol
Exact Mass327.04
IUPAC Name1-(5-chloro-2-pyridinyl)-3-[2-(2,6-difluorophenyl)ethyl]thiourea
SMILESFc1cccc(F)c1CCNC(=S)Nc1ccc(Cl)cn1
InChIInChI=1S/C14H12ClF2N3S/c15-9-4-5-13(19-8-9)20-14(21)18-7-6-10-11(16)2-1-3-12(10)17/h1-5,8H,6-7H2,(H2,18,19,20,21)
InChIKeyXUPVDHBYPATSFM-UHFFFAOYSA-N
XLogP3.54
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.79
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(Benzylamino)pyridine
CID 23362
N-(2-Methylphenyl)-N'-(2-pyridinyl)thiourea
CID 686648
N-((4-chlorophenyl)methyl)pyridin-2-amine
CID 89881
Thiourea, N-(5-bromo-2-pyridinyl)-N'-(2-(2,6-difluorophenyl)ethyl)-
CID 3001078
1-(2-Chlorophenyl)-3-(pyridin-2-yl)thiourea
CID 972361
Thiourea, N-(5-methyl-2-pyridinyl)-N'-(2-phenylethyl)-
CID 971434
1-(4-Methylpyridin-2-yl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 848971
Thiourea, N-(2-phenylethyl)-N'-2-pyridinyl-
CID 799959
Thiourea, N-(5-bromo-2-pyridinyl)-N'-(2-phenylethyl)-
CID 2429552
Thiourea, N-(2-(2,6-difluorophenyl)ethyl)-N'-(5-methyl-2-pyridinyl)-
CID 3001122
Thiourea, N-(5-chloro-2-pyridinyl)-N'-(2-(4-(dimethylamino)-2,6-difluorophenyl)ethyl)-
CID 3001133
Thiourea, N-(5-chloro-2-pyridinyl)-N'-(2-(3-cyano-2,6-difluorophenyl)ethyl)-
CID 3001147

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-pyridinyl)-3-[2-(2,6-difluorophenyl)ethyl]thiourea?
The IUPAC name of 1-(5-chloro-2-pyridinyl)-3-[2-(2,6-difluorophenyl)ethyl]thiourea (CID 3001259) is 1-(5-chloro-2-pyridinyl)-3-[2-(2,6-difluorophenyl)ethyl]thiourea.
What is the SMILES notation for 1-(5-chloro-2-pyridinyl)-3-[2-(2,6-difluorophenyl)ethyl]thiourea?
The canonical SMILES for 1-(5-chloro-2-pyridinyl)-3-[2-(2,6-difluorophenyl)ethyl]thiourea is Fc1cccc(F)c1CCNC(=S)Nc1ccc(Cl)cn1.
What is the InChIKey of 1-(5-chloro-2-pyridinyl)-3-[2-(2,6-difluorophenyl)ethyl]thiourea?
The InChIKey is XUPVDHBYPATSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF2N3S/c15-9-4-5-13(19-8-9)20-14(21)18-7-6-10-11(16)2-1-3-12(10)17/h1-5,8H,6-7H2,(H2,18,19,20,21).
What are the key properties of 1-(5-chloro-2-pyridinyl)-3-[2-(2,6-difluorophenyl)ethyl]thiourea?
1-(5-chloro-2-pyridinyl)-3-[2-(2,6-difluorophenyl)ethyl]thiourea has a molecular weight of 327.79 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-pyridinyl)-3-[2-(2,6-difluorophenyl)ethyl]thiourea is sourced from PubChem (CID 3001259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).