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

C9H15F3N2S — CID 106217406

IUPAC1-butyl-3-[1-(trifluoromethyl)cyclopropyl]thiourea
SMILESCCCCNC(=S)NC1(C(F)(F)F)CC1
InChIInChI=1S/C9H15F3N2S/c1-2-3-6-13-7(15)14-8(4-5-8)9(10,11)12/h2-6H2,1H3,(H2,13,14,15)
InChIKeyUCEBMHOAJBAIIC-UHFFFAOYSA-N
MW240.29 g/mol
LogP2.35
Rot. Bonds4

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

1-butyl-3-[1-(trifluoromethyl)cyclopropyl]thiourea (PubChem CID 106217406) has the molecular formula C9H15F3N2S and a molecular weight of 240.29 g/mol. Its IUPAC name is 1-butyl-3-[1-(trifluoromethyl)cyclopropyl]thiourea.

Molecular Properties

Compound Name1-butyl-3-[1-(trifluoromethyl)cyclopropyl]thiourea
PubChem CID106217406
Molecular FormulaC9H15F3N2S
Molecular Weight240.29 g/mol
Exact Mass240.09
IUPAC Name1-butyl-3-[1-(trifluoromethyl)cyclopropyl]thiourea
SMILESCCCCNC(=S)NC1(C(F)(F)F)CC1
InChIInChI=1S/C9H15F3N2S/c1-2-3-6-13-7(15)14-8(4-5-8)9(10,11)12/h2-6H2,1H3,(H2,13,14,15)
InChIKeyUCEBMHOAJBAIIC-UHFFFAOYSA-N
XLogP2.35
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.29
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-butyl-3-[1-(trifluoromethyl)cyclopropyl]thiourea?
The IUPAC name of 1-butyl-3-[1-(trifluoromethyl)cyclopropyl]thiourea (CID 106217406) is 1-butyl-3-[1-(trifluoromethyl)cyclopropyl]thiourea.
What is the SMILES notation for 1-butyl-3-[1-(trifluoromethyl)cyclopropyl]thiourea?
The canonical SMILES for 1-butyl-3-[1-(trifluoromethyl)cyclopropyl]thiourea is CCCCNC(=S)NC1(C(F)(F)F)CC1.
What is the InChIKey of 1-butyl-3-[1-(trifluoromethyl)cyclopropyl]thiourea?
The InChIKey is UCEBMHOAJBAIIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2S/c1-2-3-6-13-7(15)14-8(4-5-8)9(10,11)12/h2-6H2,1H3,(H2,13,14,15).
What are the key properties of 1-butyl-3-[1-(trifluoromethyl)cyclopropyl]thiourea?
1-butyl-3-[1-(trifluoromethyl)cyclopropyl]thiourea has a molecular weight of 240.29 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[1-(trifluoromethyl)cyclopropyl]thiourea is sourced from PubChem (CID 106217406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).