1-(3-ethoxypropyl)-3-[1-(trifluoromethyl)cyclopropyl]thiourea

C10H17F3N2OS — CID 114159605

IUPAC1-(3-ethoxypropyl)-3-[1-(trifluoromethyl)cyclopropyl]thiourea
SMILESCCOCCCNC(=S)NC1(C(F)(F)F)CC1
InChIInChI=1S/C10H17F3N2OS/c1-2-16-7-3-6-14-8(17)15-9(4-5-9)10(11,12)13/h2-7H2,1H3,(H2,14,15,17)
InChIKeyRBOWGZAURDPRPR-UHFFFAOYSA-N
MW270.32 g/mol
LogP1.97
Rot. Bonds6

About 1-(3-ethoxypropyl)-3-[1-(trifluoromethyl)cyclopropyl]thiourea

1-(3-ethoxypropyl)-3-[1-(trifluoromethyl)cyclopropyl]thiourea (PubChem CID 114159605) has the molecular formula C10H17F3N2OS and a molecular weight of 270.32 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-3-[1-(trifluoromethyl)cyclopropyl]thiourea.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-3-[1-(trifluoromethyl)cyclopropyl]thiourea
PubChem CID114159605
Molecular FormulaC10H17F3N2OS
Molecular Weight270.32 g/mol
Exact Mass270.10
IUPAC Name1-(3-ethoxypropyl)-3-[1-(trifluoromethyl)cyclopropyl]thiourea
SMILESCCOCCCNC(=S)NC1(C(F)(F)F)CC1
InChIInChI=1S/C10H17F3N2OS/c1-2-16-7-3-6-14-8(17)15-9(4-5-9)10(11,12)13/h2-7H2,1H3,(H2,14,15,17)
InChIKeyRBOWGZAURDPRPR-UHFFFAOYSA-N
XLogP1.97
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 51.97
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-[1-(trifluoromethyl)cyclopropyl]thiourea?
The IUPAC name of 1-(3-ethoxypropyl)-3-[1-(trifluoromethyl)cyclopropyl]thiourea (CID 114159605) is 1-(3-ethoxypropyl)-3-[1-(trifluoromethyl)cyclopropyl]thiourea.
What is the SMILES notation for 1-(3-ethoxypropyl)-3-[1-(trifluoromethyl)cyclopropyl]thiourea?
The canonical SMILES for 1-(3-ethoxypropyl)-3-[1-(trifluoromethyl)cyclopropyl]thiourea is CCOCCCNC(=S)NC1(C(F)(F)F)CC1.
What is the InChIKey of 1-(3-ethoxypropyl)-3-[1-(trifluoromethyl)cyclopropyl]thiourea?
The InChIKey is RBOWGZAURDPRPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2OS/c1-2-16-7-3-6-14-8(17)15-9(4-5-9)10(11,12)13/h2-7H2,1H3,(H2,14,15,17).
What are the key properties of 1-(3-ethoxypropyl)-3-[1-(trifluoromethyl)cyclopropyl]thiourea?
1-(3-ethoxypropyl)-3-[1-(trifluoromethyl)cyclopropyl]thiourea has a molecular weight of 270.32 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-3-[1-(trifluoromethyl)cyclopropyl]thiourea is sourced from PubChem (CID 114159605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).