1-(3,4-dimethoxyphenyl)-3-(4,6-dimethyl-2-pyridinyl)thiourea

C16H19N3O2S — CID 970818

IUPAC1-(3,4-dimethoxyphenyl)-3-(4,6-dimethyl-2-pyridinyl)thiourea
SMILESCOc1ccc(NC(=S)Nc2cc(C)cc(C)n2)cc1OC
InChIInChI=1S/C16H19N3O2S/c1-10-7-11(2)17-15(8-10)19-16(22)18-12-5-6-13(20-3)14(9-12)21-4/h5-9H,1-4H3,(H2,17,18,19,22)
InChIKeyWJWIWOGYDNQXKF-UHFFFAOYSA-N
MW317.41 g/mol
LogP3.52
Rot. Bonds4

About 1-(3,4-dimethoxyphenyl)-3-(4,6-dimethyl-2-pyridinyl)thiourea

1-(3,4-dimethoxyphenyl)-3-(4,6-dimethyl-2-pyridinyl)thiourea (PubChem CID 970818) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-(4,6-dimethyl-2-pyridinyl)thiourea.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-3-(4,6-dimethyl-2-pyridinyl)thiourea
PubChem CID970818
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC Name1-(3,4-dimethoxyphenyl)-3-(4,6-dimethyl-2-pyridinyl)thiourea
SMILESCOc1ccc(NC(=S)Nc2cc(C)cc(C)n2)cc1OC
InChIInChI=1S/C16H19N3O2S/c1-10-7-11(2)17-15(8-10)19-16(22)18-12-5-6-13(20-3)14(9-12)21-4/h5-9H,1-4H3,(H2,17,18,19,22)
InChIKeyWJWIWOGYDNQXKF-UHFFFAOYSA-N
XLogP3.52
TPSA55.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(3,4-Dimethoxyphenyl)amino]-4,6-dimethylpyridine-3-carboxamide
CID 712044
1-(4-Methoxyphenyl)-3-(6-methyl-2-pyridinyl)thiourea
CID 2730951
1-(3,4-Dimethoxyphenyl)-3-[1-(pyridin-4-yl)ethyl]thiourea
CID 2956389
2-(3,4-Dimethoxyanilino)-4,6-dimethylpyridine-3-carbonitrile
CID 712041
2-(2,3-Dihydro-1,4-benzodioxin-6-ylamino)-4,6-dimethyl-3-pyridinecarbonitrile
CID 712051
4-(1,3-benzodioxol-5-yl)-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide
CID 53257091
N-(4,6-dimethylpyridin-2-yl)-4-[3-(trifluoromethoxy)phenyl]piperazine-1-carbothioamide
CID 53257104
4-[3-(difluoromethoxy)phenyl]-N-(4,6-dimethylpyridin-2-yl)piperazine-1-carbothioamide
CID 53257109
N-(3,4-dimethoxyphenyl)-2-phenylquinazolin-4-amine
CID 71454923
1-(3,4-Dimethoxyphenyl)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]urea
CID 71590395
1-(3,4-Dimethoxyphenyl)-3-(3-methylpyridin-2-yl)thiourea
CID 978044
1-Pyridin-2-yl-3-(3,4,5-trimethoxyphenyl)thiourea
CID 2992404

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-3-(4,6-dimethyl-2-pyridinyl)thiourea?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-(4,6-dimethyl-2-pyridinyl)thiourea (CID 970818) is 1-(3,4-dimethoxyphenyl)-3-(4,6-dimethyl-2-pyridinyl)thiourea.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-3-(4,6-dimethyl-2-pyridinyl)thiourea?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-(4,6-dimethyl-2-pyridinyl)thiourea is COc1ccc(NC(=S)Nc2cc(C)cc(C)n2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-3-(4,6-dimethyl-2-pyridinyl)thiourea?
The InChIKey is WJWIWOGYDNQXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S/c1-10-7-11(2)17-15(8-10)19-16(22)18-12-5-6-13(20-3)14(9-12)21-4/h5-9H,1-4H3,(H2,17,18,19,22).
What are the key properties of 1-(3,4-dimethoxyphenyl)-3-(4,6-dimethyl-2-pyridinyl)thiourea?
1-(3,4-dimethoxyphenyl)-3-(4,6-dimethyl-2-pyridinyl)thiourea has a molecular weight of 317.41 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-3-(4,6-dimethyl-2-pyridinyl)thiourea is sourced from PubChem (CID 970818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).