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

C9H14F3N5S — CID 54332968

IUPAC1-methyl-3-[2-[methyl-[5-(trifluoromethyl)-1H-imidazol-4-yl]amino]ethyl]thiourea
SMILESCNC(=S)NCCN(C)c1nc[nH]c1C(F)(F)F
InChIInChI=1S/C9H14F3N5S/c1-13-8(18)14-3-4-17(2)7-6(9(10,11)12)15-5-16-7/h5H,3-4H2,1-2H3,(H,15,16)(H2,13,14,18)
InChIKeySZQAMBDJBKUFRU-UHFFFAOYSA-N
MW281.31 g/mol
LogP0.96
Rot. Bonds4

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

1-methyl-3-[2-[methyl-[5-(trifluoromethyl)-1H-imidazol-4-yl]amino]ethyl]thiourea (PubChem CID 54332968) has the molecular formula C9H14F3N5S and a molecular weight of 281.31 g/mol. Its IUPAC name is 1-methyl-3-[2-[methyl-[5-(trifluoromethyl)-1H-imidazol-4-yl]amino]ethyl]thiourea.

Molecular Properties

Compound Name1-methyl-3-[2-[methyl-[5-(trifluoromethyl)-1H-imidazol-4-yl]amino]ethyl]thiourea
PubChem CID54332968
Molecular FormulaC9H14F3N5S
Molecular Weight281.31 g/mol
Exact Mass281.09
IUPAC Name1-methyl-3-[2-[methyl-[5-(trifluoromethyl)-1H-imidazol-4-yl]amino]ethyl]thiourea
SMILESCNC(=S)NCCN(C)c1nc[nH]c1C(F)(F)F
InChIInChI=1S/C9H14F3N5S/c1-13-8(18)14-3-4-17(2)7-6(9(10,11)12)15-5-16-7/h5H,3-4H2,1-2H3,(H,15,16)(H2,13,14,18)
InChIKeySZQAMBDJBKUFRU-UHFFFAOYSA-N
XLogP0.96
TPSA55.98 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-Thiopurine
CID 3015569
4-amino-N-methyl-1H-imidazole-5-carbothioamide
CID 2771326
3-Butyl-6-mercaptopurine
CID 3571241
1-methyl-3-[2-[methyl-[5-(trifluoromethyl)-1H-imidazol-4-yl]amino]ethylsulfanyl]urea
CID 20557575
1-methyl-3-[2-[[4-(trifluoromethyl)-1H-imidazol-5-yl]methylsulfanyl]ethyl]thiourea
CID 21546743
1-cyano-2-methyl-3-[2-[methyl-[5-(trifluoromethyl)-1H-imidazol-4-yl]amino]ethyl]guanidine
CID 53818301
1-methyl-3-[2-[[4-(trifluoromethyl)-1H-imidazol-5-yl]methylamino]ethyl]thiourea
CID 57137672
ethane;5-methyl-4-(trifluoromethyl)-1H-imidazole
CID 144056944
5-methyl-N-(trifluoromethyl)-1H-imidazol-4-amine
CID 175024891
azane;5-methyl-4-(trifluoromethyl)-1H-imidazole
CID 175578063
1-propan-2-yl-7H-purine-6-thione
CID 4409820
5-(trifluoromethyl)-1H-imidazol-4-amine
CID 82417408

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[2-[methyl-[5-(trifluoromethyl)-1H-imidazol-4-yl]amino]ethyl]thiourea?
The IUPAC name of 1-methyl-3-[2-[methyl-[5-(trifluoromethyl)-1H-imidazol-4-yl]amino]ethyl]thiourea (CID 54332968) is 1-methyl-3-[2-[methyl-[5-(trifluoromethyl)-1H-imidazol-4-yl]amino]ethyl]thiourea.
What is the SMILES notation for 1-methyl-3-[2-[methyl-[5-(trifluoromethyl)-1H-imidazol-4-yl]amino]ethyl]thiourea?
The canonical SMILES for 1-methyl-3-[2-[methyl-[5-(trifluoromethyl)-1H-imidazol-4-yl]amino]ethyl]thiourea is CNC(=S)NCCN(C)c1nc[nH]c1C(F)(F)F.
What is the InChIKey of 1-methyl-3-[2-[methyl-[5-(trifluoromethyl)-1H-imidazol-4-yl]amino]ethyl]thiourea?
The InChIKey is SZQAMBDJBKUFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N5S/c1-13-8(18)14-3-4-17(2)7-6(9(10,11)12)15-5-16-7/h5H,3-4H2,1-2H3,(H,15,16)(H2,13,14,18).
What are the key properties of 1-methyl-3-[2-[methyl-[5-(trifluoromethyl)-1H-imidazol-4-yl]amino]ethyl]thiourea?
1-methyl-3-[2-[methyl-[5-(trifluoromethyl)-1H-imidazol-4-yl]amino]ethyl]thiourea has a molecular weight of 281.31 g/mol, XLogP of 0.96, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[2-[methyl-[5-(trifluoromethyl)-1H-imidazol-4-yl]amino]ethyl]thiourea is sourced from PubChem (CID 54332968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).