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

C19H18N4OS — CID 87651266

IUPAC1-[[5-(3-methylphenyl)furan-2-yl]methylideneamino]-1-(pyridin-2-ylmethyl)thiourea
SMILESCc1cccc(-c2ccc(C=NN(Cc3ccccn3)C(N)=S)o2)c1
InChIInChI=1S/C19H18N4OS/c1-14-5-4-6-15(11-14)18-9-8-17(24-18)12-22-23(19(20)25)13-16-7-2-3-10-21-16/h2-12H,13H2,1H3,(H2,20,25)
InChIKeyNKXGFCKMHUNLRB-UHFFFAOYSA-N
MW350.45 g/mol
LogP3.73
Rot. Bonds5

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

1-[[5-(3-methylphenyl)furan-2-yl]methylideneamino]-1-(pyridin-2-ylmethyl)thiourea (PubChem CID 87651266) has the molecular formula C19H18N4OS and a molecular weight of 350.45 g/mol. Its IUPAC name is 1-[[5-(3-methylphenyl)furan-2-yl]methylideneamino]-1-(pyridin-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[[5-(3-methylphenyl)furan-2-yl]methylideneamino]-1-(pyridin-2-ylmethyl)thiourea
PubChem CID87651266
Molecular FormulaC19H18N4OS
Molecular Weight350.45 g/mol
Exact Mass350.12
IUPAC Name1-[[5-(3-methylphenyl)furan-2-yl]methylideneamino]-1-(pyridin-2-ylmethyl)thiourea
SMILESCc1cccc(-c2ccc(C=NN(Cc3ccccn3)C(N)=S)o2)c1
InChIInChI=1S/C19H18N4OS/c1-14-5-4-6-15(11-14)18-9-8-17(24-18)12-22-23(19(20)25)13-16-7-2-3-10-21-16/h2-12H,13H2,1H3,(H2,20,25)
InChIKeyNKXGFCKMHUNLRB-UHFFFAOYSA-N
XLogP3.73
TPSA67.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.45
LogP ≤ 53.73
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(3-methylphenyl)furan-2-yl]methylideneamino]-1-(pyridin-2-ylmethyl)thiourea?
The IUPAC name of 1-[[5-(3-methylphenyl)furan-2-yl]methylideneamino]-1-(pyridin-2-ylmethyl)thiourea (CID 87651266) is 1-[[5-(3-methylphenyl)furan-2-yl]methylideneamino]-1-(pyridin-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[[5-(3-methylphenyl)furan-2-yl]methylideneamino]-1-(pyridin-2-ylmethyl)thiourea?
The canonical SMILES for 1-[[5-(3-methylphenyl)furan-2-yl]methylideneamino]-1-(pyridin-2-ylmethyl)thiourea is Cc1cccc(-c2ccc(C=NN(Cc3ccccn3)C(N)=S)o2)c1.
What is the InChIKey of 1-[[5-(3-methylphenyl)furan-2-yl]methylideneamino]-1-(pyridin-2-ylmethyl)thiourea?
The InChIKey is NKXGFCKMHUNLRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4OS/c1-14-5-4-6-15(11-14)18-9-8-17(24-18)12-22-23(19(20)25)13-16-7-2-3-10-21-16/h2-12H,13H2,1H3,(H2,20,25).
What are the key properties of 1-[[5-(3-methylphenyl)furan-2-yl]methylideneamino]-1-(pyridin-2-ylmethyl)thiourea?
1-[[5-(3-methylphenyl)furan-2-yl]methylideneamino]-1-(pyridin-2-ylmethyl)thiourea has a molecular weight of 350.45 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(3-methylphenyl)furan-2-yl]methylideneamino]-1-(pyridin-2-ylmethyl)thiourea is sourced from PubChem (CID 87651266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).