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

C19H18N4O2S — CID 87651898

IUPAC1-[[5-(3-methoxyphenyl)furan-2-yl]methylideneamino]-1-(pyridin-3-ylmethyl)thiourea
SMILESCOc1cccc(-c2ccc(C=NN(Cc3cccnc3)C(N)=S)o2)c1
InChIInChI=1S/C19H18N4O2S/c1-24-16-6-2-5-15(10-16)18-8-7-17(25-18)12-22-23(19(20)26)13-14-4-3-9-21-11-14/h2-12H,13H2,1H3,(H2,20,26)
InChIKeyLDHJZFYWBYFDJS-UHFFFAOYSA-N
MW366.45 g/mol
LogP3.43
Rot. Bonds6

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

1-[[5-(3-methoxyphenyl)furan-2-yl]methylideneamino]-1-(pyridin-3-ylmethyl)thiourea (PubChem CID 87651898) has the molecular formula C19H18N4O2S and a molecular weight of 366.45 g/mol. Its IUPAC name is 1-[[5-(3-methoxyphenyl)furan-2-yl]methylideneamino]-1-(pyridin-3-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[[5-(3-methoxyphenyl)furan-2-yl]methylideneamino]-1-(pyridin-3-ylmethyl)thiourea
PubChem CID87651898
Molecular FormulaC19H18N4O2S
Molecular Weight366.45 g/mol
Exact Mass366.12
IUPAC Name1-[[5-(3-methoxyphenyl)furan-2-yl]methylideneamino]-1-(pyridin-3-ylmethyl)thiourea
SMILESCOc1cccc(-c2ccc(C=NN(Cc3cccnc3)C(N)=S)o2)c1
InChIInChI=1S/C19H18N4O2S/c1-24-16-6-2-5-15(10-16)18-8-7-17(25-18)12-22-23(19(20)26)13-14-4-3-9-21-11-14/h2-12H,13H2,1H3,(H2,20,26)
InChIKeyLDHJZFYWBYFDJS-UHFFFAOYSA-N
XLogP3.43
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

1-[[5-(3-methylphenyl)furan-2-yl]methylideneamino]-1-(pyridin-2-ylmethyl)thiourea
CID 87651266
(NZ)-N-[(5-pyridin-3-ylfuran-2-yl)methylidene]hydroxylamine
CID 11355925
2-[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]-N-phenyl-N-(pyridin-3-ylmethyl)acetamide
CID 110619957
2-(3-methoxyphenyl)-5-pyridin-3-yl-1,3,4-oxadiazole
CID 25054364
[5-(3-methoxyphenyl)furan-2-yl]methanamine
CID 43826373
N-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-pyridin-3-ylmethanamine
CID 110652765
1-cyclopentyl-3-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 3390068
1-[[5-[4-fluoro-3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-1-(2-hydroxyethyl)thiourea
CID 87651925
3-(3-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 3533373
1-(3-methoxyphenyl)-3-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]thiourea
CID 9256687
2-(4-fluorophenyl)-N-(3-methoxyphenyl)-N-(pyridin-3-ylmethyl)acetamide
CID 110360509
1-(3-methoxyphenyl)-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
CID 60650680

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(3-methoxyphenyl)furan-2-yl]methylideneamino]-1-(pyridin-3-ylmethyl)thiourea?
The IUPAC name of 1-[[5-(3-methoxyphenyl)furan-2-yl]methylideneamino]-1-(pyridin-3-ylmethyl)thiourea (CID 87651898) is 1-[[5-(3-methoxyphenyl)furan-2-yl]methylideneamino]-1-(pyridin-3-ylmethyl)thiourea.
What is the SMILES notation for 1-[[5-(3-methoxyphenyl)furan-2-yl]methylideneamino]-1-(pyridin-3-ylmethyl)thiourea?
The canonical SMILES for 1-[[5-(3-methoxyphenyl)furan-2-yl]methylideneamino]-1-(pyridin-3-ylmethyl)thiourea is COc1cccc(-c2ccc(C=NN(Cc3cccnc3)C(N)=S)o2)c1.
What is the InChIKey of 1-[[5-(3-methoxyphenyl)furan-2-yl]methylideneamino]-1-(pyridin-3-ylmethyl)thiourea?
The InChIKey is LDHJZFYWBYFDJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2S/c1-24-16-6-2-5-15(10-16)18-8-7-17(25-18)12-22-23(19(20)26)13-14-4-3-9-21-11-14/h2-12H,13H2,1H3,(H2,20,26).
What are the key properties of 1-[[5-(3-methoxyphenyl)furan-2-yl]methylideneamino]-1-(pyridin-3-ylmethyl)thiourea?
1-[[5-(3-methoxyphenyl)furan-2-yl]methylideneamino]-1-(pyridin-3-ylmethyl)thiourea has a molecular weight of 366.45 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(3-methoxyphenyl)furan-2-yl]methylideneamino]-1-(pyridin-3-ylmethyl)thiourea is sourced from PubChem (CID 87651898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).