1-[[5-(2,5-difluorophenyl)furan-2-yl]methylideneamino]-3-(pyridin-3-ylmethyl)thiourea

C18H14F2N4OS — CID 76572118

IUPAC1-[[5-(2,5-difluorophenyl)furan-2-yl]methylideneamino]-3-(pyridin-3-ylmethyl)thiourea
SMILESFc1ccc(F)c(-c2ccc(C=NNC(=S)NCc3cccnc3)o2)c1
InChIInChI=1S/C18H14F2N4OS/c19-13-3-5-16(20)15(8-13)17-6-4-14(25-17)11-23-24-18(26)22-10-12-2-1-7-21-9-12/h1-9,11H,10H2,(H2,22,24,26)
InChIKeyUHJVJHWBCMKYMY-UHFFFAOYSA-N
MW372.40 g/mol
LogP3.62
Rot. Bonds5

About 1-[[5-(2,5-difluorophenyl)furan-2-yl]methylideneamino]-3-(pyridin-3-ylmethyl)thiourea

1-[[5-(2,5-difluorophenyl)furan-2-yl]methylideneamino]-3-(pyridin-3-ylmethyl)thiourea (PubChem CID 76572118) has the molecular formula C18H14F2N4OS and a molecular weight of 372.40 g/mol. Its IUPAC name is 1-[[5-(2,5-difluorophenyl)furan-2-yl]methylideneamino]-3-(pyridin-3-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[[5-(2,5-difluorophenyl)furan-2-yl]methylideneamino]-3-(pyridin-3-ylmethyl)thiourea
PubChem CID76572118
Molecular FormulaC18H14F2N4OS
Molecular Weight372.40 g/mol
Exact Mass372.09
IUPAC Name1-[[5-(2,5-difluorophenyl)furan-2-yl]methylideneamino]-3-(pyridin-3-ylmethyl)thiourea
SMILESFc1ccc(F)c(-c2ccc(C=NNC(=S)NCc3cccnc3)o2)c1
InChIInChI=1S/C18H14F2N4OS/c19-13-3-5-16(20)15(8-13)17-6-4-14(25-17)11-23-24-18(26)22-10-12-2-1-7-21-9-12/h1-9,11H,10H2,(H2,22,24,26)
InChIKeyUHJVJHWBCMKYMY-UHFFFAOYSA-N
XLogP3.62
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-(pyridin-3-ylmethylcarbamothioyl)prop-2-enamide
CID 22779611
1-[(4-fluorophenyl)methyl]-3-[(Z)-furan-2-ylmethylideneamino]thiourea
CID 8870289
N-[(E)-[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylideneamino]pyridine-3-carboxamide
CID 44615975
1-[(E)-[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-3-(3-pyridinylmethyl)thiourea
CID 142921648
1-benzyl-3-[(5-phenylsulfanylfuran-2-yl)methylideneamino]thiourea
CID 1209462
1-propyl-3-(pyridin-3-ylmethyl)thiourea
CID 19686579
1-[[5-(2-chlorophenyl)furan-2-yl]methylideneamino]-3-(2-hydroxyethyl)thiourea
CID 154432661
1-[[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-3-phenylthiourea
CID 3104270
1-benzyl-3-[(Z)-furan-2-ylmethylideneamino]thiourea
CID 5415725
1-[(4-fluorophenyl)methyl]-3-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]thiourea
CID 135776876
1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(pyridin-3-ylmethyl)thiourea
CID 4585614
1-phenyl-3-(pyridin-3-ylmethyl)thiourea
CID 804302

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(2,5-difluorophenyl)furan-2-yl]methylideneamino]-3-(pyridin-3-ylmethyl)thiourea?
The IUPAC name of 1-[[5-(2,5-difluorophenyl)furan-2-yl]methylideneamino]-3-(pyridin-3-ylmethyl)thiourea (CID 76572118) is 1-[[5-(2,5-difluorophenyl)furan-2-yl]methylideneamino]-3-(pyridin-3-ylmethyl)thiourea.
What is the SMILES notation for 1-[[5-(2,5-difluorophenyl)furan-2-yl]methylideneamino]-3-(pyridin-3-ylmethyl)thiourea?
The canonical SMILES for 1-[[5-(2,5-difluorophenyl)furan-2-yl]methylideneamino]-3-(pyridin-3-ylmethyl)thiourea is Fc1ccc(F)c(-c2ccc(C=NNC(=S)NCc3cccnc3)o2)c1.
What is the InChIKey of 1-[[5-(2,5-difluorophenyl)furan-2-yl]methylideneamino]-3-(pyridin-3-ylmethyl)thiourea?
The InChIKey is UHJVJHWBCMKYMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2N4OS/c19-13-3-5-16(20)15(8-13)17-6-4-14(25-17)11-23-24-18(26)22-10-12-2-1-7-21-9-12/h1-9,11H,10H2,(H2,22,24,26).
What are the key properties of 1-[[5-(2,5-difluorophenyl)furan-2-yl]methylideneamino]-3-(pyridin-3-ylmethyl)thiourea?
1-[[5-(2,5-difluorophenyl)furan-2-yl]methylideneamino]-3-(pyridin-3-ylmethyl)thiourea has a molecular weight of 372.40 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(2,5-difluorophenyl)furan-2-yl]methylideneamino]-3-(pyridin-3-ylmethyl)thiourea is sourced from PubChem (CID 76572118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).