1-methyl-3-[2-[2-[4-(trifluoromethyl)-1,3-oxazol-5-yl]ethylamino]ethyl]thiourea

C10H15F3N4OS — CID 20557911

IUPAC1-methyl-3-[2-[2-[4-(trifluoromethyl)-1,3-oxazol-5-yl]ethylamino]ethyl]thiourea
SMILESCNC(=S)NCCNCCc1ocnc1C(F)(F)F
InChIInChI=1S/C10H15F3N4OS/c1-14-9(19)16-5-4-15-3-2-7-8(10(11,12)13)17-6-18-7/h6,15H,2-5H2,1H3,(H2,14,16,19)
InChIKeyNHAIYNGEVQLBTN-UHFFFAOYSA-N
MW296.32 g/mol
LogP0.92
Rot. Bonds6

About 1-methyl-3-[2-[2-[4-(trifluoromethyl)-1,3-oxazol-5-yl]ethylamino]ethyl]thiourea

1-methyl-3-[2-[2-[4-(trifluoromethyl)-1,3-oxazol-5-yl]ethylamino]ethyl]thiourea (PubChem CID 20557911) has the molecular formula C10H15F3N4OS and a molecular weight of 296.32 g/mol. Its IUPAC name is 1-methyl-3-[2-[2-[4-(trifluoromethyl)-1,3-oxazol-5-yl]ethylamino]ethyl]thiourea.

Molecular Properties

Compound Name1-methyl-3-[2-[2-[4-(trifluoromethyl)-1,3-oxazol-5-yl]ethylamino]ethyl]thiourea
PubChem CID20557911
Molecular FormulaC10H15F3N4OS
Molecular Weight296.32 g/mol
Exact Mass296.09
IUPAC Name1-methyl-3-[2-[2-[4-(trifluoromethyl)-1,3-oxazol-5-yl]ethylamino]ethyl]thiourea
SMILESCNC(=S)NCCNCCc1ocnc1C(F)(F)F
InChIInChI=1S/C10H15F3N4OS/c1-14-9(19)16-5-4-15-3-2-7-8(10(11,12)13)17-6-18-7/h6,15H,2-5H2,1H3,(H2,14,16,19)
InChIKeyNHAIYNGEVQLBTN-UHFFFAOYSA-N
XLogP0.92
TPSA62.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-methyl-3-[2-[2-[4-(trifluoromethyl)-1,3-oxazol-5-yl]ethylamino]ethyl]thiourea?
The IUPAC name of 1-methyl-3-[2-[2-[4-(trifluoromethyl)-1,3-oxazol-5-yl]ethylamino]ethyl]thiourea (CID 20557911) is 1-methyl-3-[2-[2-[4-(trifluoromethyl)-1,3-oxazol-5-yl]ethylamino]ethyl]thiourea.
What is the SMILES notation for 1-methyl-3-[2-[2-[4-(trifluoromethyl)-1,3-oxazol-5-yl]ethylamino]ethyl]thiourea?
The canonical SMILES for 1-methyl-3-[2-[2-[4-(trifluoromethyl)-1,3-oxazol-5-yl]ethylamino]ethyl]thiourea is CNC(=S)NCCNCCc1ocnc1C(F)(F)F.
What is the InChIKey of 1-methyl-3-[2-[2-[4-(trifluoromethyl)-1,3-oxazol-5-yl]ethylamino]ethyl]thiourea?
The InChIKey is NHAIYNGEVQLBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N4OS/c1-14-9(19)16-5-4-15-3-2-7-8(10(11,12)13)17-6-18-7/h6,15H,2-5H2,1H3,(H2,14,16,19).
What are the key properties of 1-methyl-3-[2-[2-[4-(trifluoromethyl)-1,3-oxazol-5-yl]ethylamino]ethyl]thiourea?
1-methyl-3-[2-[2-[4-(trifluoromethyl)-1,3-oxazol-5-yl]ethylamino]ethyl]thiourea has a molecular weight of 296.32 g/mol, XLogP of 0.92, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[2-[2-[4-(trifluoromethyl)-1,3-oxazol-5-yl]ethylamino]ethyl]thiourea is sourced from PubChem (CID 20557911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).