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

C14H19FN2O2S — CID 44755765

IUPAC1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-[(4-fluorophenyl)methyl]thiourea
SMILESCC1(C)OCC(CNC(=S)NCc2ccc(F)cc2)O1
InChIInChI=1S/C14H19FN2O2S/c1-14(2)18-9-12(19-14)8-17-13(20)16-7-10-3-5-11(15)6-4-10/h3-6,12H,7-9H2,1-2H3,(H2,16,17,20)
InChIKeyCRDGRSURLNVDFF-UHFFFAOYSA-N
MW298.38 g/mol
LogP1.94
Rot. Bonds4

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

1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-[(4-fluorophenyl)methyl]thiourea (PubChem CID 44755765) has the molecular formula C14H19FN2O2S and a molecular weight of 298.38 g/mol. Its IUPAC name is 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-[(4-fluorophenyl)methyl]thiourea.

Molecular Properties

Compound Name1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-[(4-fluorophenyl)methyl]thiourea
PubChem CID44755765
Molecular FormulaC14H19FN2O2S
Molecular Weight298.38 g/mol
Exact Mass298.12
IUPAC Name1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-[(4-fluorophenyl)methyl]thiourea
SMILESCC1(C)OCC(CNC(=S)NCc2ccc(F)cc2)O1
InChIInChI=1S/C14H19FN2O2S/c1-14(2)18-9-12(19-14)8-17-13(20)16-7-10-3-5-11(15)6-4-10/h3-6,12H,7-9H2,1-2H3,(H2,16,17,20)
InChIKeyCRDGRSURLNVDFF-UHFFFAOYSA-N
XLogP1.94
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 51.94
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

1-[(2,2-Dimethyl-1,3-dioxolan-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 44756391
3-[(4-Fluorophenyl)methyl]-1,1-bis(2-methoxyethyl)thiourea
CID 44757376
1-(3-fluorophenyl)-N-[(2-methyl-1,3-dioxolan-2-yl)methyl]ethanamine
CID 86782015
1-(4-Fluorobenzyl)-3-(3-methoxypropyl)thiourea
CID 17020780
N-(2,2-dimethoxyethyl)-N'-[(4-fluorophenyl)methyl]thiourea
CID 20222900
1-carbamoyl-1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-[(4-fluorophenyl)methyl]urea
CID 89640119
(S)-N-benzyl-1-(2,2-dimethyl-1,3-dioxolan-4-yl)methanamine
CID 11042283
(4s,5s)-4,5-Bis(benzylaminomethyl)-2,2-dimethyl-1,3-dioxolane
CID 12072328
1-[(2-Fluorophenyl)methyl]-3-(oxolan-2-ylmethyl)thiourea
CID 4344234
1-(2-Fluorobenzyl)-3-(3-methoxypropyl)thiourea
CID 4772561
1-[(4-Fluorophenyl)methyl]-3-(2-methoxyethyl)thiourea
CID 7941373
1-[(2-fluorophenyl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 7944325

Frequently Asked Questions

What is the IUPAC name of 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-[(4-fluorophenyl)methyl]thiourea?
The IUPAC name of 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-[(4-fluorophenyl)methyl]thiourea (CID 44755765) is 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-[(4-fluorophenyl)methyl]thiourea.
What is the SMILES notation for 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-[(4-fluorophenyl)methyl]thiourea?
The canonical SMILES for 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-[(4-fluorophenyl)methyl]thiourea is CC1(C)OCC(CNC(=S)NCc2ccc(F)cc2)O1.
What is the InChIKey of 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-[(4-fluorophenyl)methyl]thiourea?
The InChIKey is CRDGRSURLNVDFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O2S/c1-14(2)18-9-12(19-14)8-17-13(20)16-7-10-3-5-11(15)6-4-10/h3-6,12H,7-9H2,1-2H3,(H2,16,17,20).
What are the key properties of 1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-[(4-fluorophenyl)methyl]thiourea?
1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-[(4-fluorophenyl)methyl]thiourea has a molecular weight of 298.38 g/mol, XLogP of 1.94, 4 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-[(4-fluorophenyl)methyl]thiourea is sourced from PubChem (CID 44755765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).