1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea

C14H17F3N2O2S — CID 44756391

IUPAC1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESCC1(C)OCC(CNC(=S)Nc2cccc(C(F)(F)F)c2)O1
InChIInChI=1S/C14H17F3N2O2S/c1-13(2)20-8-11(21-13)7-18-12(22)19-10-5-3-4-9(6-10)14(15,16)17/h3-6,11H,7-8H2,1-2H3,(H2,18,19,22)
InChIKeyKGNFFZUYYWYDOB-UHFFFAOYSA-N
MW334.36 g/mol
LogP3.14
Rot. Bonds3

About 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea

1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea (PubChem CID 44756391) has the molecular formula C14H17F3N2O2S and a molecular weight of 334.36 g/mol. Its IUPAC name is 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea
PubChem CID44756391
Molecular FormulaC14H17F3N2O2S
Molecular Weight334.36 g/mol
Exact Mass334.10
IUPAC Name1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESCC1(C)OCC(CNC(=S)Nc2cccc(C(F)(F)F)c2)O1
InChIInChI=1S/C14H17F3N2O2S/c1-13(2)20-8-11(21-13)7-18-12(22)19-10-5-3-4-9(6-10)14(15,16)17/h3-6,11H,7-8H2,1-2H3,(H2,18,19,22)
InChIKeyKGNFFZUYYWYDOB-UHFFFAOYSA-N
XLogP3.14
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.36
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-[[3-(Trifluoromethyl)phenyl]carbamothioylamino]-1,4-dioxan-2-yl] acetate
CID 3673006
1-(3-Methylphenyl)-3-(tetrahydrofuran-2-ylmethyl)thiourea
CID 2900918
2,6-dimethyl-N-[3-(trifluoromethyl)phenyl]morpholine-4-carbothioamide
CID 2807313
Thiourea, N-(3-methoxypropyl)-N'-[3-(trifluoromethyl)phenyl]-
CID 2725124
N-[2-(trifluoromethyl)phenyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioamide
CID 978102
N-(2,2-dimethoxyethyl)-N'-[3-(trifluoromethyl)phenyl]thiourea
CID 2175982
1-(2,2-Dimethoxyethyl)-3-(3-methylphenyl)thiourea
CID 883240
1-(1,4-Dioxaspiro[4.5]decan-2-ylmethyl)-3-(m-tolyl)urea
CID 18583825
1-(2-Methoxyethyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 2292194
1-(Oxolan-2-ylmethyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 2902195
N-[3,5-Bis(trifluoromethyl)phenyl]-N'-tetrahydro-2-furanylmethylthiourea
CID 2957218
3-(2-Methoxyethyl)-1-[2-(trifluoromethyl)phenyl]thiourea
CID 4552916

Frequently Asked Questions

What is the IUPAC name of 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea (CID 44756391) is 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea is CC1(C)OCC(CNC(=S)Nc2cccc(C(F)(F)F)c2)O1.
What is the InChIKey of 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea?
The InChIKey is KGNFFZUYYWYDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O2S/c1-13(2)20-8-11(21-13)7-18-12(22)19-10-5-3-4-9(6-10)14(15,16)17/h3-6,11H,7-8H2,1-2H3,(H2,18,19,22).
What are the key properties of 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea?
1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea has a molecular weight of 334.36 g/mol, XLogP of 3.14, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 44756391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).