1-(2,2-diethoxyethyl)-3-(4-methyl-2-pyridinyl)thiourea

C13H21N3O2S — CID 10684411

IUPAC1-(2,2-diethoxyethyl)-3-(4-methyl-2-pyridinyl)thiourea
SMILESCCOC(CNC(=S)Nc1cc(C)ccn1)OCC
InChIInChI=1S/C13H21N3O2S/c1-4-17-12(18-5-2)9-15-13(19)16-11-8-10(3)6-7-14-11/h6-8,12H,4-5,9H2,1-3H3,(H2,14,15,16,19)
InChIKeyWLRFSNMFMMGFCS-UHFFFAOYSA-N
MW283.40 g/mol
LogP2.08
Rot. Bonds7

About 1-(2,2-diethoxyethyl)-3-(4-methyl-2-pyridinyl)thiourea

1-(2,2-diethoxyethyl)-3-(4-methyl-2-pyridinyl)thiourea (PubChem CID 10684411) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is 1-(2,2-diethoxyethyl)-3-(4-methyl-2-pyridinyl)thiourea.

Molecular Properties

Compound Name1-(2,2-diethoxyethyl)-3-(4-methyl-2-pyridinyl)thiourea
PubChem CID10684411
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Name1-(2,2-diethoxyethyl)-3-(4-methyl-2-pyridinyl)thiourea
SMILESCCOC(CNC(=S)Nc1cc(C)ccn1)OCC
InChIInChI=1S/C13H21N3O2S/c1-4-17-12(18-5-2)9-15-13(19)16-11-8-10(3)6-7-14-11/h6-8,12H,4-5,9H2,1-3H3,(H2,14,15,16,19)
InChIKeyWLRFSNMFMMGFCS-UHFFFAOYSA-N
XLogP2.08
TPSA55.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(2,2-diethoxyethyl)-3-(2,5-dimethylphenyl)thiourea
CID 4845404
1-(2,2-diethoxyethyl)-3-(4,5-dimethoxy-2-pyridinyl)thiourea
CID 10592468
1-butan-2-yl-3-(4-methyl-2-pyridinyl)thiourea
CID 127064169
1-amino-3-(4-methyl-2-pyridinyl)thiourea
CID 55279966
1-(4-methyl-2-pyridinyl)-3-(pyridin-2-ylmethyl)thiourea
CID 100565567
1-(2,2-diethoxyethyl)-3-(2,3-dimethylphenyl)thiourea
CID 4844611
1-[2-(N,4-dimethylanilino)ethyl]-3-(4-methyl-2-pyridinyl)thiourea
CID 100754160
1-(4-methyl-2-pyridinyl)-3-(3-pyrrolidin-1-ylpropyl)thiourea
CID 100631270
1-(4-methyl-2-pyridinyl)-3-[(2R)-1-phenoxypropan-2-yl]thiourea
CID 100750928
(4-methyl-2-pyridinyl)thiourea;molecular nitrogen
CID 170549235
1-[3-(2-chlorophenyl)propyl]-3-(4-methyl-2-pyridinyl)thiourea
CID 100672322
1-(2-cyclohexylsulfanylethyl)-3-(4-methyl-2-pyridinyl)thiourea
CID 100603174

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-diethoxyethyl)-3-(4-methyl-2-pyridinyl)thiourea?
The IUPAC name of 1-(2,2-diethoxyethyl)-3-(4-methyl-2-pyridinyl)thiourea (CID 10684411) is 1-(2,2-diethoxyethyl)-3-(4-methyl-2-pyridinyl)thiourea.
What is the SMILES notation for 1-(2,2-diethoxyethyl)-3-(4-methyl-2-pyridinyl)thiourea?
The canonical SMILES for 1-(2,2-diethoxyethyl)-3-(4-methyl-2-pyridinyl)thiourea is CCOC(CNC(=S)Nc1cc(C)ccn1)OCC.
What is the InChIKey of 1-(2,2-diethoxyethyl)-3-(4-methyl-2-pyridinyl)thiourea?
The InChIKey is WLRFSNMFMMGFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-4-17-12(18-5-2)9-15-13(19)16-11-8-10(3)6-7-14-11/h6-8,12H,4-5,9H2,1-3H3,(H2,14,15,16,19).
What are the key properties of 1-(2,2-diethoxyethyl)-3-(4-methyl-2-pyridinyl)thiourea?
1-(2,2-diethoxyethyl)-3-(4-methyl-2-pyridinyl)thiourea has a molecular weight of 283.40 g/mol, XLogP of 2.08, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-diethoxyethyl)-3-(4-methyl-2-pyridinyl)thiourea is sourced from PubChem (CID 10684411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).