[3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]thiourea

C14H20N2O2S — CID 169358190

IUPAC[3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]thiourea
SMILESCC1(C)OC(c2cccc(NC(N)=S)c2)OC1(C)C
InChIInChI=1S/C14H20N2O2S/c1-13(2)14(3,4)18-11(17-13)9-6-5-7-10(8-9)16-12(15)19/h5-8,11H,1-4H3,(H3,15,16,19)
InChIKeyVEGRNQGVFTVATF-UHFFFAOYSA-N
MW280.39 g/mol
LogP2.94
Rot. Bonds2

About [3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]thiourea

[3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]thiourea (PubChem CID 169358190) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is [3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]thiourea.

Molecular Properties

Compound Name[3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]thiourea
PubChem CID169358190
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name[3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]thiourea
SMILESCC1(C)OC(c2cccc(NC(N)=S)c2)OC1(C)C
InChIInChI=1S/C14H20N2O2S/c1-13(2)14(3,4)18-11(17-13)9-6-5-7-10(8-9)16-12(15)19/h5-8,11H,1-4H3,(H3,15,16,19)
InChIKeyVEGRNQGVFTVATF-UHFFFAOYSA-N
XLogP2.94
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.94
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

N-[3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]acetamide
CID 67978623
N-[3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]formamide
CID 168653157
2-naphthalen-1-yl-N-[3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]acetamide
CID 1017404
(3-piperidin-4-ylphenyl)thiourea
CID 169357009
(3-chlorophenyl)thiourea
CID 2734794
2-chloro-N'-[3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]ethanimidamide
CID 169367654
[3-(1-hydroxyethyl)phenyl]thiourea
CID 87682391
[3-(difluoromethyl)phenyl]thiourea
CID 118556287
(1,3,3-trimethyl-2-oxoindol-5-yl)thiourea
CID 169359637
[3-(5-methyltetrazol-1-yl)phenyl]thiourea
CID 169356763
sodium;hydride;phenylthiourea
CID 174376840
N-[3-(carbamothioylamino)phenyl]-2-(dimethylamino)acetamide
CID 169356675

Frequently Asked Questions

What is the IUPAC name of [3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]thiourea?
The IUPAC name of [3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]thiourea (CID 169358190) is [3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]thiourea.
What is the SMILES notation for [3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]thiourea?
The canonical SMILES for [3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]thiourea is CC1(C)OC(c2cccc(NC(N)=S)c2)OC1(C)C.
What is the InChIKey of [3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]thiourea?
The InChIKey is VEGRNQGVFTVATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-13(2)14(3,4)18-11(17-13)9-6-5-7-10(8-9)16-12(15)19/h5-8,11H,1-4H3,(H3,15,16,19).
What are the key properties of [3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]thiourea?
[3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]thiourea has a molecular weight of 280.39 g/mol, XLogP of 2.94, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]thiourea is sourced from PubChem (CID 169358190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).