1-propan-2-yl-3-[[3-(trifluoromethyl)phenyl]methyl]thiourea

C12H15F3N2S — CID 27042254

IUPAC1-propan-2-yl-3-[[3-(trifluoromethyl)phenyl]methyl]thiourea
SMILESCC(C)NC(=S)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H15F3N2S/c1-8(2)17-11(18)16-7-9-4-3-5-10(6-9)12(13,14)15/h3-6,8H,7H2,1-2H3,(H2,16,17,18)
InChIKeyYHFSHZSALQEYHR-UHFFFAOYSA-N
MW276.33 g/mol
LogP3.08
Rot. Bonds3

About 1-propan-2-yl-3-[[3-(trifluoromethyl)phenyl]methyl]thiourea

1-propan-2-yl-3-[[3-(trifluoromethyl)phenyl]methyl]thiourea (PubChem CID 27042254) has the molecular formula C12H15F3N2S and a molecular weight of 276.33 g/mol. Its IUPAC name is 1-propan-2-yl-3-[[3-(trifluoromethyl)phenyl]methyl]thiourea.

Molecular Properties

Compound Name1-propan-2-yl-3-[[3-(trifluoromethyl)phenyl]methyl]thiourea
PubChem CID27042254
Molecular FormulaC12H15F3N2S
Molecular Weight276.33 g/mol
Exact Mass276.09
IUPAC Name1-propan-2-yl-3-[[3-(trifluoromethyl)phenyl]methyl]thiourea
SMILESCC(C)NC(=S)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H15F3N2S/c1-8(2)17-11(18)16-7-9-4-3-5-10(6-9)12(13,14)15/h3-6,8H,7H2,1-2H3,(H2,16,17,18)
InChIKeyYHFSHZSALQEYHR-UHFFFAOYSA-N
XLogP3.08
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3-[[3-(trifluoromethyl)phenyl]methyl]thiourea
CID 35766929
1-(2-hydroxyethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]thiourea
CID 12622964
3-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]butan-2-amine
CID 43177982
(2R)-2-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]propanoic acid
CID 28880698
2-acetamido-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 4877482
1-(4-acetylphenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]thiourea
CID 19058022
2-methyl-3-(methylamino)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 79196060
N-propan-2-yl-3-[[3-(trifluoromethyl)phenyl]methylamino]propanamide
CID 60761684
2-methyl-3-[[3-(trifluoromethyl)phenyl]methylcarbamoylamino]propanoic acid
CID 62671146
2-[3-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 26241577
1-iodo-3-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]butan-2-amine
CID 114009985
4-N-propan-2-yl-5-N-[[3-(trifluoromethyl)phenyl]methyl]-1H-imidazole-4,5-dicarboxamide
CID 46264374

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-3-[[3-(trifluoromethyl)phenyl]methyl]thiourea?
The IUPAC name of 1-propan-2-yl-3-[[3-(trifluoromethyl)phenyl]methyl]thiourea (CID 27042254) is 1-propan-2-yl-3-[[3-(trifluoromethyl)phenyl]methyl]thiourea.
What is the SMILES notation for 1-propan-2-yl-3-[[3-(trifluoromethyl)phenyl]methyl]thiourea?
The canonical SMILES for 1-propan-2-yl-3-[[3-(trifluoromethyl)phenyl]methyl]thiourea is CC(C)NC(=S)NCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-propan-2-yl-3-[[3-(trifluoromethyl)phenyl]methyl]thiourea?
The InChIKey is YHFSHZSALQEYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2S/c1-8(2)17-11(18)16-7-9-4-3-5-10(6-9)12(13,14)15/h3-6,8H,7H2,1-2H3,(H2,16,17,18).
What are the key properties of 1-propan-2-yl-3-[[3-(trifluoromethyl)phenyl]methyl]thiourea?
1-propan-2-yl-3-[[3-(trifluoromethyl)phenyl]methyl]thiourea has a molecular weight of 276.33 g/mol, XLogP of 3.08, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-3-[[3-(trifluoromethyl)phenyl]methyl]thiourea is sourced from PubChem (CID 27042254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).