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

C15H11ClF2N4S — CID 3001147

IUPAC1-(5-chloro-2-pyridinyl)-3-[2-(3-cyano-2,6-difluorophenyl)ethyl]thiourea
SMILESN#Cc1ccc(F)c(CCNC(=S)Nc2ccc(Cl)cn2)c1F
InChIInChI=1S/C15H11ClF2N4S/c16-10-2-4-13(21-8-10)22-15(23)20-6-5-11-12(17)3-1-9(7-19)14(11)18/h1-4,8H,5-6H2,(H2,20,21,22,23)
InChIKeyOZXHOQRXBCCXFI-UHFFFAOYSA-N
MW352.80 g/mol
LogP3.41
Rot. Bonds4

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

1-(5-chloro-2-pyridinyl)-3-[2-(3-cyano-2,6-difluorophenyl)ethyl]thiourea (PubChem CID 3001147) has the molecular formula C15H11ClF2N4S and a molecular weight of 352.80 g/mol. Its IUPAC name is 1-(5-chloro-2-pyridinyl)-3-[2-(3-cyano-2,6-difluorophenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-(5-chloro-2-pyridinyl)-3-[2-(3-cyano-2,6-difluorophenyl)ethyl]thiourea
PubChem CID3001147
Molecular FormulaC15H11ClF2N4S
Molecular Weight352.80 g/mol
Exact Mass352.04
IUPAC Name1-(5-chloro-2-pyridinyl)-3-[2-(3-cyano-2,6-difluorophenyl)ethyl]thiourea
SMILESN#Cc1ccc(F)c(CCNC(=S)Nc2ccc(Cl)cn2)c1F
InChIInChI=1S/C15H11ClF2N4S/c16-10-2-4-13(21-8-10)22-15(23)20-6-5-11-12(17)3-1-9(7-19)14(11)18/h1-4,8H,5-6H2,(H2,20,21,22,23)
InChIKeyOZXHOQRXBCCXFI-UHFFFAOYSA-N
XLogP3.41
TPSA60.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.80
LogP ≤ 53.41
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

N-((4-chlorophenyl)methyl)pyridin-2-amine
CID 89881
Thiourea, N-(2-phenylethyl)-N'-2-pyridinyl-
CID 799959
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
1-(5-Chloropyridin-2-yl)-3-[2-(2,4,6-trifluorophenyl)ethyl]thiourea
CID 5327628
VU0463841
CID 73755217
HI-445
CID 3001929
Thiourea, N-(5-chloro-2-pyridinyl)-N'-(2-(3-(dimethylamino)-2,6-difluorophenyl)ethyl)-
CID 3001080
1-(5-Chloropyridin-2-yl)-3-(2-phenylethyl)thiourea
CID 3001255
4-(4-Chlorophenyl)-2-(methylamino)pyridine-3-carbonitrile
CID 1487468
1-(5-Chloropyridin-2-yl)-3-[2-(2,6-difluorophenyl)ethyl]urea
CID 469199
2-((3-Chlorophenyl)amino)nicotinonitrile
CID 852634

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-pyridinyl)-3-[2-(3-cyano-2,6-difluorophenyl)ethyl]thiourea?
The IUPAC name of 1-(5-chloro-2-pyridinyl)-3-[2-(3-cyano-2,6-difluorophenyl)ethyl]thiourea (CID 3001147) is 1-(5-chloro-2-pyridinyl)-3-[2-(3-cyano-2,6-difluorophenyl)ethyl]thiourea.
What is the SMILES notation for 1-(5-chloro-2-pyridinyl)-3-[2-(3-cyano-2,6-difluorophenyl)ethyl]thiourea?
The canonical SMILES for 1-(5-chloro-2-pyridinyl)-3-[2-(3-cyano-2,6-difluorophenyl)ethyl]thiourea is N#Cc1ccc(F)c(CCNC(=S)Nc2ccc(Cl)cn2)c1F.
What is the InChIKey of 1-(5-chloro-2-pyridinyl)-3-[2-(3-cyano-2,6-difluorophenyl)ethyl]thiourea?
The InChIKey is OZXHOQRXBCCXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF2N4S/c16-10-2-4-13(21-8-10)22-15(23)20-6-5-11-12(17)3-1-9(7-19)14(11)18/h1-4,8H,5-6H2,(H2,20,21,22,23).
What are the key properties of 1-(5-chloro-2-pyridinyl)-3-[2-(3-cyano-2,6-difluorophenyl)ethyl]thiourea?
1-(5-chloro-2-pyridinyl)-3-[2-(3-cyano-2,6-difluorophenyl)ethyl]thiourea has a molecular weight of 352.80 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-pyridinyl)-3-[2-(3-cyano-2,6-difluorophenyl)ethyl]thiourea is sourced from PubChem (CID 3001147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).