3-(3-fluorophenyl)-1-(3-methylbutyl)-1-(1-thiophen-2-ylethyl)thiourea

C18H23FN2S2 — CID 5160062

IUPAC3-(3-fluorophenyl)-1-(3-methylbutyl)-1-(1-thiophen-2-ylethyl)thiourea
SMILESCC(C)CCN(C(=S)Nc1cccc(F)c1)C(C)c1cccs1
InChIInChI=1S/C18H23FN2S2/c1-13(2)9-10-21(14(3)17-8-5-11-23-17)18(22)20-16-7-4-6-15(19)12-16/h4-8,11-14H,9-10H2,1-3H3,(H,20,22)
InChIKeyJWIBXKAKAHEKEY-UHFFFAOYSA-N
MW350.53 g/mol
LogP5.69
Rot. Bonds6

About 3-(3-fluorophenyl)-1-(3-methylbutyl)-1-(1-thiophen-2-ylethyl)thiourea

3-(3-fluorophenyl)-1-(3-methylbutyl)-1-(1-thiophen-2-ylethyl)thiourea (PubChem CID 5160062) has the molecular formula C18H23FN2S2 and a molecular weight of 350.53 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-1-(3-methylbutyl)-1-(1-thiophen-2-ylethyl)thiourea.

Molecular Properties

Compound Name3-(3-fluorophenyl)-1-(3-methylbutyl)-1-(1-thiophen-2-ylethyl)thiourea
PubChem CID5160062
Molecular FormulaC18H23FN2S2
Molecular Weight350.53 g/mol
Exact Mass350.13
IUPAC Name3-(3-fluorophenyl)-1-(3-methylbutyl)-1-(1-thiophen-2-ylethyl)thiourea
SMILESCC(C)CCN(C(=S)Nc1cccc(F)c1)C(C)c1cccs1
InChIInChI=1S/C18H23FN2S2/c1-13(2)9-10-21(14(3)17-8-5-11-23-17)18(22)20-16-7-4-6-15(19)12-16/h4-8,11-14H,9-10H2,1-3H3,(H,20,22)
InChIKeyJWIBXKAKAHEKEY-UHFFFAOYSA-N
XLogP5.69
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.53
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-(3-fluorophenyl)-1-(3-methylbutyl)-1-(1-thiophen-2-ylethyl)thiourea?
The IUPAC name of 3-(3-fluorophenyl)-1-(3-methylbutyl)-1-(1-thiophen-2-ylethyl)thiourea (CID 5160062) is 3-(3-fluorophenyl)-1-(3-methylbutyl)-1-(1-thiophen-2-ylethyl)thiourea.
What is the SMILES notation for 3-(3-fluorophenyl)-1-(3-methylbutyl)-1-(1-thiophen-2-ylethyl)thiourea?
The canonical SMILES for 3-(3-fluorophenyl)-1-(3-methylbutyl)-1-(1-thiophen-2-ylethyl)thiourea is CC(C)CCN(C(=S)Nc1cccc(F)c1)C(C)c1cccs1.
What is the InChIKey of 3-(3-fluorophenyl)-1-(3-methylbutyl)-1-(1-thiophen-2-ylethyl)thiourea?
The InChIKey is JWIBXKAKAHEKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN2S2/c1-13(2)9-10-21(14(3)17-8-5-11-23-17)18(22)20-16-7-4-6-15(19)12-16/h4-8,11-14H,9-10H2,1-3H3,(H,20,22).
What are the key properties of 3-(3-fluorophenyl)-1-(3-methylbutyl)-1-(1-thiophen-2-ylethyl)thiourea?
3-(3-fluorophenyl)-1-(3-methylbutyl)-1-(1-thiophen-2-ylethyl)thiourea has a molecular weight of 350.53 g/mol, XLogP of 5.69, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-1-(3-methylbutyl)-1-(1-thiophen-2-ylethyl)thiourea is sourced from PubChem (CID 5160062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).