1-[3,5-bis(trifluoromethyl)phenyl]-3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]thiourea

C15H17F6N3S — CID 11991143

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]thiourea
SMILESCN1CCC[C@H]1CNC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C15H17F6N3S/c1-24-4-2-3-12(24)8-22-13(25)23-11-6-9(14(16,17)18)5-10(7-11)15(19,20)21/h5-7,12H,2-4,8H2,1H3,(H2,22,23,25)/t12-/m0/s1
InChIKeyXYOJFUMQSZXIJL-LBPRGKRZSA-N
MW385.38 g/mol
LogP4.10
Rot. Bonds3

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]thiourea

1-[3,5-bis(trifluoromethyl)phenyl]-3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]thiourea (PubChem CID 11991143) has the molecular formula C15H17F6N3S and a molecular weight of 385.38 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]thiourea
PubChem CID11991143
Molecular FormulaC15H17F6N3S
Molecular Weight385.38 g/mol
Exact Mass385.10
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]thiourea
SMILESCN1CCC[C@H]1CNC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C15H17F6N3S/c1-24-4-2-3-12(24)8-22-13(25)23-11-6-9(14(16,17)18)5-10(7-11)15(19,20)21/h5-7,12H,2-4,8H2,1H3,(H2,22,23,25)/t12-/m0/s1
InChIKeyXYOJFUMQSZXIJL-LBPRGKRZSA-N
XLogP4.10
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[3,5-bis(trifluoromethyl)phenyl]-3-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]thiourea
CID 7177162
1-[3,5-bis(trifluoromethyl)phenyl]-3-(oxolan-2-ylmethyl)thiourea
CID 2957218
1-(1-methylpyrrolidin-2-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]methanamine
CID 103626362
2-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111420780
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]cyclohexyl]thiourea
CID 10146302
1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 94800617
1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-hydroxypropyl)thiourea
CID 127087910
1-[2-[bis[2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]ethyl]amino]ethyl]-3-[3,5-bis(trifluoromethyl)phenyl]thiourea
CID 56590537
1-[3,5-bis(trifluoromethyl)phenyl]-3-[[(4S,5S)-5-[(dimethylamino)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]thiourea
CID 102342523
3-bromo-5-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]benzoic acid
CID 106021324
1-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100686423
1-(3,5-dimethylphenyl)-3-[(1-methylpiperidin-3-yl)methyl]thiourea
CID 17171414

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]thiourea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]thiourea (CID 11991143) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]thiourea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]thiourea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]thiourea is CN1CCC[C@H]1CNC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]thiourea?
The InChIKey is XYOJFUMQSZXIJL-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H17F6N3S/c1-24-4-2-3-12(24)8-22-13(25)23-11-6-9(14(16,17)18)5-10(7-11)15(19,20)21/h5-7,12H,2-4,8H2,1H3,(H2,22,23,25)/t12-/m0/s1.
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]thiourea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]thiourea has a molecular weight of 385.38 g/mol, XLogP of 4.10, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[[(2S)-1-methylpyrrolidin-2-yl]methyl]thiourea is sourced from PubChem (CID 11991143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).