3-(3-fluorophenyl)-1-(3-methylbutyl)-1-(1-propan-2-ylpiperidin-4-yl)thiourea

C20H32FN3S — CID 3624177

IUPAC3-(3-fluorophenyl)-1-(3-methylbutyl)-1-(1-propan-2-ylpiperidin-4-yl)thiourea
SMILESCC(C)CCN(C(=S)Nc1cccc(F)c1)C1CCN(C(C)C)CC1
InChIInChI=1S/C20H32FN3S/c1-15(2)8-13-24(19-9-11-23(12-10-19)16(3)4)20(25)22-18-7-5-6-17(21)14-18/h5-7,14-16,19H,8-13H2,1-4H3,(H,22,25)
InChIKeyNKWQFTAEPAINSK-UHFFFAOYSA-N
MW365.56 g/mol
LogP4.74
Rot. Bonds6

About 3-(3-fluorophenyl)-1-(3-methylbutyl)-1-(1-propan-2-ylpiperidin-4-yl)thiourea

3-(3-fluorophenyl)-1-(3-methylbutyl)-1-(1-propan-2-ylpiperidin-4-yl)thiourea (PubChem CID 3624177) has the molecular formula C20H32FN3S and a molecular weight of 365.56 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-1-(3-methylbutyl)-1-(1-propan-2-ylpiperidin-4-yl)thiourea.

Molecular Properties

Compound Name3-(3-fluorophenyl)-1-(3-methylbutyl)-1-(1-propan-2-ylpiperidin-4-yl)thiourea
PubChem CID3624177
Molecular FormulaC20H32FN3S
Molecular Weight365.56 g/mol
Exact Mass365.23
IUPAC Name3-(3-fluorophenyl)-1-(3-methylbutyl)-1-(1-propan-2-ylpiperidin-4-yl)thiourea
SMILESCC(C)CCN(C(=S)Nc1cccc(F)c1)C1CCN(C(C)C)CC1
InChIInChI=1S/C20H32FN3S/c1-15(2)8-13-24(19-9-11-23(12-10-19)16(3)4)20(25)22-18-7-5-6-17(21)14-18/h5-7,14-16,19H,8-13H2,1-4H3,(H,22,25)
InChIKeyNKWQFTAEPAINSK-UHFFFAOYSA-N
XLogP4.74
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.56
LogP ≤ 54.74
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-propan-2-ylpiperidin-4-yl)thiourea?
The IUPAC name of 3-(3-fluorophenyl)-1-(3-methylbutyl)-1-(1-propan-2-ylpiperidin-4-yl)thiourea (CID 3624177) is 3-(3-fluorophenyl)-1-(3-methylbutyl)-1-(1-propan-2-ylpiperidin-4-yl)thiourea.
What is the SMILES notation for 3-(3-fluorophenyl)-1-(3-methylbutyl)-1-(1-propan-2-ylpiperidin-4-yl)thiourea?
The canonical SMILES for 3-(3-fluorophenyl)-1-(3-methylbutyl)-1-(1-propan-2-ylpiperidin-4-yl)thiourea is CC(C)CCN(C(=S)Nc1cccc(F)c1)C1CCN(C(C)C)CC1.
What is the InChIKey of 3-(3-fluorophenyl)-1-(3-methylbutyl)-1-(1-propan-2-ylpiperidin-4-yl)thiourea?
The InChIKey is NKWQFTAEPAINSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32FN3S/c1-15(2)8-13-24(19-9-11-23(12-10-19)16(3)4)20(25)22-18-7-5-6-17(21)14-18/h5-7,14-16,19H,8-13H2,1-4H3,(H,22,25).
What are the key properties of 3-(3-fluorophenyl)-1-(3-methylbutyl)-1-(1-propan-2-ylpiperidin-4-yl)thiourea?
3-(3-fluorophenyl)-1-(3-methylbutyl)-1-(1-propan-2-ylpiperidin-4-yl)thiourea has a molecular weight of 365.56 g/mol, XLogP of 4.74, 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-propan-2-ylpiperidin-4-yl)thiourea is sourced from PubChem (CID 3624177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).