1-(3-ethoxypropyl)-3-(4,4,4-trifluorobutan-2-yl)thiourea

C10H19F3N2OS — CID 113463159

IUPAC1-(3-ethoxypropyl)-3-(4,4,4-trifluorobutan-2-yl)thiourea
SMILESCCOCCCNC(=S)NC(C)CC(F)(F)F
InChIInChI=1S/C10H19F3N2OS/c1-3-16-6-4-5-14-9(17)15-8(2)7-10(11,12)13/h8H,3-7H2,1-2H3,(H2,14,15,17)
InChIKeyFEGXQXUVUJHFDU-UHFFFAOYSA-N
MW272.34 g/mol
LogP2.22
Rot. Bonds7

About 1-(3-ethoxypropyl)-3-(4,4,4-trifluorobutan-2-yl)thiourea

1-(3-ethoxypropyl)-3-(4,4,4-trifluorobutan-2-yl)thiourea (PubChem CID 113463159) has the molecular formula C10H19F3N2OS and a molecular weight of 272.34 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-3-(4,4,4-trifluorobutan-2-yl)thiourea.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-3-(4,4,4-trifluorobutan-2-yl)thiourea
PubChem CID113463159
Molecular FormulaC10H19F3N2OS
Molecular Weight272.34 g/mol
Exact Mass272.12
IUPAC Name1-(3-ethoxypropyl)-3-(4,4,4-trifluorobutan-2-yl)thiourea
SMILESCCOCCCNC(=S)NC(C)CC(F)(F)F
InChIInChI=1S/C10H19F3N2OS/c1-3-16-6-4-5-14-9(17)15-8(2)7-10(11,12)13/h8H,3-7H2,1-2H3,(H2,14,15,17)
InChIKeyFEGXQXUVUJHFDU-UHFFFAOYSA-N
XLogP2.22
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 52.22
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-(3-ethoxypropyl)-3-(4,4,4-trifluorobutan-2-yl)thiourea?
The IUPAC name of 1-(3-ethoxypropyl)-3-(4,4,4-trifluorobutan-2-yl)thiourea (CID 113463159) is 1-(3-ethoxypropyl)-3-(4,4,4-trifluorobutan-2-yl)thiourea.
What is the SMILES notation for 1-(3-ethoxypropyl)-3-(4,4,4-trifluorobutan-2-yl)thiourea?
The canonical SMILES for 1-(3-ethoxypropyl)-3-(4,4,4-trifluorobutan-2-yl)thiourea is CCOCCCNC(=S)NC(C)CC(F)(F)F.
What is the InChIKey of 1-(3-ethoxypropyl)-3-(4,4,4-trifluorobutan-2-yl)thiourea?
The InChIKey is FEGXQXUVUJHFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19F3N2OS/c1-3-16-6-4-5-14-9(17)15-8(2)7-10(11,12)13/h8H,3-7H2,1-2H3,(H2,14,15,17).
What are the key properties of 1-(3-ethoxypropyl)-3-(4,4,4-trifluorobutan-2-yl)thiourea?
1-(3-ethoxypropyl)-3-(4,4,4-trifluorobutan-2-yl)thiourea has a molecular weight of 272.34 g/mol, XLogP of 2.22, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-3-(4,4,4-trifluorobutan-2-yl)thiourea is sourced from PubChem (CID 113463159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).