1-methyl-3-[2-[[4-(trifluoromethyl)-1H-imidazol-5-yl]methylamino]ethyl]thiourea

C9H14F3N5S — CID 57137672

IUPAC1-methyl-3-[2-[[4-(trifluoromethyl)-1H-imidazol-5-yl]methylamino]ethyl]thiourea
SMILESCNC(=S)NCCNCc1[nH]cnc1C(F)(F)F
InChIInChI=1S/C9H14F3N5S/c1-13-8(18)15-3-2-14-4-6-7(9(10,11)12)17-5-16-6/h5,14H,2-4H2,1H3,(H,16,17)(H2,13,15,18)
InChIKeyFJCCOTHXXXXDDD-UHFFFAOYSA-N
MW281.31 g/mol
LogP0.61
Rot. Bonds5

About 1-methyl-3-[2-[[4-(trifluoromethyl)-1H-imidazol-5-yl]methylamino]ethyl]thiourea

1-methyl-3-[2-[[4-(trifluoromethyl)-1H-imidazol-5-yl]methylamino]ethyl]thiourea (PubChem CID 57137672) has the molecular formula C9H14F3N5S and a molecular weight of 281.31 g/mol. Its IUPAC name is 1-methyl-3-[2-[[4-(trifluoromethyl)-1H-imidazol-5-yl]methylamino]ethyl]thiourea.

Molecular Properties

Compound Name1-methyl-3-[2-[[4-(trifluoromethyl)-1H-imidazol-5-yl]methylamino]ethyl]thiourea
PubChem CID57137672
Molecular FormulaC9H14F3N5S
Molecular Weight281.31 g/mol
Exact Mass281.09
IUPAC Name1-methyl-3-[2-[[4-(trifluoromethyl)-1H-imidazol-5-yl]methylamino]ethyl]thiourea
SMILESCNC(=S)NCCNCc1[nH]cnc1C(F)(F)F
InChIInChI=1S/C9H14F3N5S/c1-13-8(18)15-3-2-14-4-6-7(9(10,11)12)17-5-16-6/h5,14H,2-4H2,1H3,(H,16,17)(H2,13,15,18)
InChIKeyFJCCOTHXXXXDDD-UHFFFAOYSA-N
XLogP0.61
TPSA64.77 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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-[[4-(trifluoromethyl)-1H-imidazol-5-yl]methylamino]ethyl]thiourea?
The IUPAC name of 1-methyl-3-[2-[[4-(trifluoromethyl)-1H-imidazol-5-yl]methylamino]ethyl]thiourea (CID 57137672) is 1-methyl-3-[2-[[4-(trifluoromethyl)-1H-imidazol-5-yl]methylamino]ethyl]thiourea.
What is the SMILES notation for 1-methyl-3-[2-[[4-(trifluoromethyl)-1H-imidazol-5-yl]methylamino]ethyl]thiourea?
The canonical SMILES for 1-methyl-3-[2-[[4-(trifluoromethyl)-1H-imidazol-5-yl]methylamino]ethyl]thiourea is CNC(=S)NCCNCc1[nH]cnc1C(F)(F)F.
What is the InChIKey of 1-methyl-3-[2-[[4-(trifluoromethyl)-1H-imidazol-5-yl]methylamino]ethyl]thiourea?
The InChIKey is FJCCOTHXXXXDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N5S/c1-13-8(18)15-3-2-14-4-6-7(9(10,11)12)17-5-16-6/h5,14H,2-4H2,1H3,(H,16,17)(H2,13,15,18).
What are the key properties of 1-methyl-3-[2-[[4-(trifluoromethyl)-1H-imidazol-5-yl]methylamino]ethyl]thiourea?
1-methyl-3-[2-[[4-(trifluoromethyl)-1H-imidazol-5-yl]methylamino]ethyl]thiourea has a molecular weight of 281.31 g/mol, XLogP of 0.61, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[2-[[4-(trifluoromethyl)-1H-imidazol-5-yl]methylamino]ethyl]thiourea is sourced from PubChem (CID 57137672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).