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

C11H13F3N2OS — CID 12622964

IUPAC1-(2-hydroxyethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]thiourea
SMILESOCCNC(=S)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H13F3N2OS/c12-11(13,14)9-3-1-2-8(6-9)7-16-10(18)15-4-5-17/h1-3,6,17H,4-5,7H2,(H2,15,16,18)
InChIKeyLKQYGRPITHCZCO-UHFFFAOYSA-N
MW278.30 g/mol
LogP1.66
Rot. Bonds4

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

1-(2-hydroxyethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]thiourea (PubChem CID 12622964) has the molecular formula C11H13F3N2OS and a molecular weight of 278.30 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]thiourea.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]thiourea
PubChem CID12622964
Molecular FormulaC11H13F3N2OS
Molecular Weight278.30 g/mol
Exact Mass278.07
IUPAC Name1-(2-hydroxyethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]thiourea
SMILESOCCNC(=S)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H13F3N2OS/c12-11(13,14)9-3-1-2-8(6-9)7-16-10(18)15-4-5-17/h1-3,6,17H,4-5,7H2,(H2,15,16,18)
InChIKeyLKQYGRPITHCZCO-UHFFFAOYSA-N
XLogP1.66
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-propan-2-yl-3-[[3-(trifluoromethyl)phenyl]methyl]thiourea
CID 27042254
ethane;1-(2-hydroxyethyl)-3-[(3-methylphenyl)methyl]thiourea
CID 143711029
5-[[3-(trifluoromethyl)phenyl]methylamino]pentan-1-ol
CID 62227696
1-(4-acetylphenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]thiourea
CID 19058022
2-[3-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 26241577
N-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]acetamide
CID 28684436
3-[[3-(trifluoromethyl)phenyl]methylamino]propanoic acid
CID 28830273
1-(pyridin-4-ylmethyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 2807300
1-[2-[3-(trifluoromethyl)phenyl]ethyl]-3-(2,4,5-trimethylphenyl)thiourea
CID 3594293
1-benzyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 110953874
2-amino-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 61265568

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]thiourea?
The IUPAC name of 1-(2-hydroxyethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]thiourea (CID 12622964) is 1-(2-hydroxyethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]thiourea.
What is the SMILES notation for 1-(2-hydroxyethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]thiourea?
The canonical SMILES for 1-(2-hydroxyethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]thiourea is OCCNC(=S)NCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-(2-hydroxyethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]thiourea?
The InChIKey is LKQYGRPITHCZCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2OS/c12-11(13,14)9-3-1-2-8(6-9)7-16-10(18)15-4-5-17/h1-3,6,17H,4-5,7H2,(H2,15,16,18).
What are the key properties of 1-(2-hydroxyethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]thiourea?
1-(2-hydroxyethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]thiourea has a molecular weight of 278.30 g/mol, XLogP of 1.66, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]thiourea is sourced from PubChem (CID 12622964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).