1-(3-fluorophenyl)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]thiourea

C17H19FN4S — CID 71590455

IUPAC1-(3-fluorophenyl)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]thiourea
SMILESFc1cccc(NC(=S)NCCc2ccc3c(n2)NCCC3)c1
InChIInChI=1S/C17H19FN4S/c18-13-4-1-5-15(11-13)22-17(23)20-10-8-14-7-6-12-3-2-9-19-16(12)21-14/h1,4-7,11H,2-3,8-10H2,(H,19,21)(H2,20,22,23)
InChIKeyBYLYADYWBUTEJA-UHFFFAOYSA-N
MW330.43 g/mol
LogP3.11
Rot. Bonds4

About 1-(3-fluorophenyl)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]thiourea

1-(3-fluorophenyl)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]thiourea (PubChem CID 71590455) has the molecular formula C17H19FN4S and a molecular weight of 330.43 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]thiourea.

Molecular Properties

Compound Name1-(3-fluorophenyl)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]thiourea
PubChem CID71590455
Molecular FormulaC17H19FN4S
Molecular Weight330.43 g/mol
Exact Mass330.13
IUPAC Name1-(3-fluorophenyl)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]thiourea
SMILESFc1cccc(NC(=S)NCCc2ccc3c(n2)NCCC3)c1
InChIInChI=1S/C17H19FN4S/c18-13-4-1-5-15(11-13)22-17(23)20-10-8-14-7-6-12-3-2-9-19-16(12)21-14/h1,4-7,11H,2-3,8-10H2,(H,19,21)(H2,20,22,23)
InChIKeyBYLYADYWBUTEJA-UHFFFAOYSA-N
XLogP3.11
TPSA48.98 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]thiourea?
The IUPAC name of 1-(3-fluorophenyl)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]thiourea (CID 71590455) is 1-(3-fluorophenyl)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]thiourea.
What is the SMILES notation for 1-(3-fluorophenyl)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]thiourea?
The canonical SMILES for 1-(3-fluorophenyl)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]thiourea is Fc1cccc(NC(=S)NCCc2ccc3c(n2)NCCC3)c1.
What is the InChIKey of 1-(3-fluorophenyl)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]thiourea?
The InChIKey is BYLYADYWBUTEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4S/c18-13-4-1-5-15(11-13)22-17(23)20-10-8-14-7-6-12-3-2-9-19-16(12)21-14/h1,4-7,11H,2-3,8-10H2,(H,19,21)(H2,20,22,23).
What are the key properties of 1-(3-fluorophenyl)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]thiourea?
1-(3-fluorophenyl)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]thiourea has a molecular weight of 330.43 g/mol, XLogP of 3.11, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]thiourea is sourced from PubChem (CID 71590455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).