1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]thiourea

C18H18F4N4S — CID 71590375

IUPAC1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]thiourea
SMILESFc1ccc(NC(=S)NCCc2ccc3c(n2)NCCC3)cc1C(F)(F)F
InChIInChI=1S/C18H18F4N4S/c19-15-6-5-13(10-14(15)18(20,21)22)26-17(27)24-9-7-12-4-3-11-2-1-8-23-16(11)25-12/h3-6,10H,1-2,7-9H2,(H,23,25)(H2,24,26,27)
InChIKeySMLYYOSZWNRVSN-UHFFFAOYSA-N
MW398.43 g/mol
LogP4.13
Rot. Bonds4

About 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]thiourea

1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]thiourea (PubChem CID 71590375) has the molecular formula C18H18F4N4S and a molecular weight of 398.43 g/mol. Its IUPAC name is 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]thiourea.

Molecular Properties

Compound Name1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]thiourea
PubChem CID71590375
Molecular FormulaC18H18F4N4S
Molecular Weight398.43 g/mol
Exact Mass398.12
IUPAC Name1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]thiourea
SMILESFc1ccc(NC(=S)NCCc2ccc3c(n2)NCCC3)cc1C(F)(F)F
InChIInChI=1S/C18H18F4N4S/c19-15-6-5-13(10-14(15)18(20,21)22)26-17(27)24-9-7-12-4-3-11-2-1-8-23-16(11)25-12/h3-6,10H,1-2,7-9H2,(H,23,25)(H2,24,26,27)
InChIKeySMLYYOSZWNRVSN-UHFFFAOYSA-N
XLogP4.13
TPSA48.98 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 54.13
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-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]thiourea?
The IUPAC name of 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]thiourea (CID 71590375) is 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]thiourea.
What is the SMILES notation for 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]thiourea?
The canonical SMILES for 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]thiourea is Fc1ccc(NC(=S)NCCc2ccc3c(n2)NCCC3)cc1C(F)(F)F.
What is the InChIKey of 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]thiourea?
The InChIKey is SMLYYOSZWNRVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F4N4S/c19-15-6-5-13(10-14(15)18(20,21)22)26-17(27)24-9-7-12-4-3-11-2-1-8-23-16(11)25-12/h3-6,10H,1-2,7-9H2,(H,23,25)(H2,24,26,27).
What are the key properties of 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]thiourea?
1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]thiourea has a molecular weight of 398.43 g/mol, XLogP of 4.13, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]thiourea is sourced from PubChem (CID 71590375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).