1-(2,2-diethoxyethyl)-3-(4,5-dimethoxy-2-pyridinyl)thiourea

C14H23N3O4S — CID 10592468

IUPAC1-(2,2-diethoxyethyl)-3-(4,5-dimethoxy-2-pyridinyl)thiourea
SMILESCCOC(CNC(=S)Nc1cc(OC)c(OC)cn1)OCC
InChIInChI=1S/C14H23N3O4S/c1-5-20-13(21-6-2)9-16-14(22)17-12-7-10(18-3)11(19-4)8-15-12/h7-8,13H,5-6,9H2,1-4H3,(H2,15,16,17,22)
InChIKeyUTEIFAUDRRESEL-UHFFFAOYSA-N
MW329.42 g/mol
LogP1.78
Rot. Bonds9

About 1-(2,2-diethoxyethyl)-3-(4,5-dimethoxy-2-pyridinyl)thiourea

1-(2,2-diethoxyethyl)-3-(4,5-dimethoxy-2-pyridinyl)thiourea (PubChem CID 10592468) has the molecular formula C14H23N3O4S and a molecular weight of 329.42 g/mol. Its IUPAC name is 1-(2,2-diethoxyethyl)-3-(4,5-dimethoxy-2-pyridinyl)thiourea.

Molecular Properties

Compound Name1-(2,2-diethoxyethyl)-3-(4,5-dimethoxy-2-pyridinyl)thiourea
PubChem CID10592468
Molecular FormulaC14H23N3O4S
Molecular Weight329.42 g/mol
Exact Mass329.14
IUPAC Name1-(2,2-diethoxyethyl)-3-(4,5-dimethoxy-2-pyridinyl)thiourea
SMILESCCOC(CNC(=S)Nc1cc(OC)c(OC)cn1)OCC
InChIInChI=1S/C14H23N3O4S/c1-5-20-13(21-6-2)9-16-14(22)17-12-7-10(18-3)11(19-4)8-15-12/h7-8,13H,5-6,9H2,1-4H3,(H2,15,16,17,22)
InChIKeyUTEIFAUDRRESEL-UHFFFAOYSA-N
XLogP1.78
TPSA73.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(4-methyl-2-pyridinyl)thiourea
CID 10684411
1-(2,2-diethoxyethyl)-3-(2,3-dimethylphenyl)thiourea
CID 4844611
(4,5-dimethoxy-2-pyridinyl)hydrazine
CID 130053381
N-(2,2-diethoxyethyl)-N'-(2-methoxyphenyl)oxamide
CID 7541654
N-(2,2-diethoxyethyl)-3-hydroxy-4-methoxybenzamide
CID 79726717
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2,2-diethoxyethanamine
CID 78910427
(1R)-1-[4-(2,2-diethoxyethoxy)-3-methoxyphenyl]ethanol
CID 104928930
1-(3,5-dichlorophenyl)-3-(2,2-dimethoxyethyl)thiourea
CID 3862912
1-[(2S)-2-benzylbutyl]-3-(3,4-dimethoxyphenyl)thiourea
CID 100704521
1-(3,4-diethoxyphenyl)-3-(2-methylpropyl)thiourea
CID 115570835
1-(2,2-diethoxyethyl)-3-(3,5-dihydroxyphenyl)urea
CID 108895659
4-(3,3-diethoxypropyl)-1,2-dimethoxybenzene
CID 16637893

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-diethoxyethyl)-3-(4,5-dimethoxy-2-pyridinyl)thiourea?
The IUPAC name of 1-(2,2-diethoxyethyl)-3-(4,5-dimethoxy-2-pyridinyl)thiourea (CID 10592468) is 1-(2,2-diethoxyethyl)-3-(4,5-dimethoxy-2-pyridinyl)thiourea.
What is the SMILES notation for 1-(2,2-diethoxyethyl)-3-(4,5-dimethoxy-2-pyridinyl)thiourea?
The canonical SMILES for 1-(2,2-diethoxyethyl)-3-(4,5-dimethoxy-2-pyridinyl)thiourea is CCOC(CNC(=S)Nc1cc(OC)c(OC)cn1)OCC.
What is the InChIKey of 1-(2,2-diethoxyethyl)-3-(4,5-dimethoxy-2-pyridinyl)thiourea?
The InChIKey is UTEIFAUDRRESEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O4S/c1-5-20-13(21-6-2)9-16-14(22)17-12-7-10(18-3)11(19-4)8-15-12/h7-8,13H,5-6,9H2,1-4H3,(H2,15,16,17,22).
What are the key properties of 1-(2,2-diethoxyethyl)-3-(4,5-dimethoxy-2-pyridinyl)thiourea?
1-(2,2-diethoxyethyl)-3-(4,5-dimethoxy-2-pyridinyl)thiourea has a molecular weight of 329.42 g/mol, XLogP of 1.78, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-diethoxyethyl)-3-(4,5-dimethoxy-2-pyridinyl)thiourea is sourced from PubChem (CID 10592468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).