1-(1-methoxypropan-2-yl)-3-(4,4,4-trifluorobutyl)thiourea

C9H17F3N2OS — CID 115662936

IUPAC1-(1-methoxypropan-2-yl)-3-(4,4,4-trifluorobutyl)thiourea
SMILESCOCC(C)NC(=S)NCCCC(F)(F)F
InChIInChI=1S/C9H17F3N2OS/c1-7(6-15-2)14-8(16)13-5-3-4-9(10,11)12/h7H,3-6H2,1-2H3,(H2,13,14,16)
InChIKeyJGVOOGWVCRDPLG-UHFFFAOYSA-N
MW258.31 g/mol
LogP1.83
Rot. Bonds6

About 1-(1-methoxypropan-2-yl)-3-(4,4,4-trifluorobutyl)thiourea

1-(1-methoxypropan-2-yl)-3-(4,4,4-trifluorobutyl)thiourea (PubChem CID 115662936) has the molecular formula C9H17F3N2OS and a molecular weight of 258.31 g/mol. Its IUPAC name is 1-(1-methoxypropan-2-yl)-3-(4,4,4-trifluorobutyl)thiourea.

Molecular Properties

Compound Name1-(1-methoxypropan-2-yl)-3-(4,4,4-trifluorobutyl)thiourea
PubChem CID115662936
Molecular FormulaC9H17F3N2OS
Molecular Weight258.31 g/mol
Exact Mass258.10
IUPAC Name1-(1-methoxypropan-2-yl)-3-(4,4,4-trifluorobutyl)thiourea
SMILESCOCC(C)NC(=S)NCCCC(F)(F)F
InChIInChI=1S/C9H17F3N2OS/c1-7(6-15-2)14-8(16)13-5-3-4-9(10,11)12/h7H,3-6H2,1-2H3,(H2,13,14,16)
InChIKeyJGVOOGWVCRDPLG-UHFFFAOYSA-N
XLogP1.83
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxypropan-2-yl)-3-(4,4,4-trifluorobutyl)thiourea?
The IUPAC name of 1-(1-methoxypropan-2-yl)-3-(4,4,4-trifluorobutyl)thiourea (CID 115662936) is 1-(1-methoxypropan-2-yl)-3-(4,4,4-trifluorobutyl)thiourea.
What is the SMILES notation for 1-(1-methoxypropan-2-yl)-3-(4,4,4-trifluorobutyl)thiourea?
The canonical SMILES for 1-(1-methoxypropan-2-yl)-3-(4,4,4-trifluorobutyl)thiourea is COCC(C)NC(=S)NCCCC(F)(F)F.
What is the InChIKey of 1-(1-methoxypropan-2-yl)-3-(4,4,4-trifluorobutyl)thiourea?
The InChIKey is JGVOOGWVCRDPLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N2OS/c1-7(6-15-2)14-8(16)13-5-3-4-9(10,11)12/h7H,3-6H2,1-2H3,(H2,13,14,16).
What are the key properties of 1-(1-methoxypropan-2-yl)-3-(4,4,4-trifluorobutyl)thiourea?
1-(1-methoxypropan-2-yl)-3-(4,4,4-trifluorobutyl)thiourea has a molecular weight of 258.31 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxypropan-2-yl)-3-(4,4,4-trifluorobutyl)thiourea is sourced from PubChem (CID 115662936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).