1-[(2,6-dimethylphenyl)methyl]-1-ethyl-3-pyridin-4-ylthiourea

C17H21N3S — CID 3399862

IUPAC1-[(2,6-dimethylphenyl)methyl]-1-ethyl-3-pyridin-4-ylthiourea
SMILESCCN(Cc1c(C)cccc1C)C(=S)Nc1ccncc1
InChIInChI=1S/C17H21N3S/c1-4-20(12-16-13(2)6-5-7-14(16)3)17(21)19-15-8-10-18-11-9-15/h5-11H,4,12H2,1-3H3,(H,18,19,21)
InChIKeyATTMPBMDVINMOD-UHFFFAOYSA-N
MW299.44 g/mol
LogP3.92
Rot. Bonds4

About 1-[(2,6-dimethylphenyl)methyl]-1-ethyl-3-pyridin-4-ylthiourea

1-[(2,6-dimethylphenyl)methyl]-1-ethyl-3-pyridin-4-ylthiourea (PubChem CID 3399862) has the molecular formula C17H21N3S and a molecular weight of 299.44 g/mol. Its IUPAC name is 1-[(2,6-dimethylphenyl)methyl]-1-ethyl-3-pyridin-4-ylthiourea.

Molecular Properties

Compound Name1-[(2,6-dimethylphenyl)methyl]-1-ethyl-3-pyridin-4-ylthiourea
PubChem CID3399862
Molecular FormulaC17H21N3S
Molecular Weight299.44 g/mol
Exact Mass299.15
IUPAC Name1-[(2,6-dimethylphenyl)methyl]-1-ethyl-3-pyridin-4-ylthiourea
SMILESCCN(Cc1c(C)cccc1C)C(=S)Nc1ccncc1
InChIInChI=1S/C17H21N3S/c1-4-20(12-16-13(2)6-5-7-14(16)3)17(21)19-15-8-10-18-11-9-15/h5-11H,4,12H2,1-3H3,(H,18,19,21)
InChIKeyATTMPBMDVINMOD-UHFFFAOYSA-N
XLogP3.92
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-1-ethyl-3-phenylthiourea
CID 3561753
1,1-diethyl-3-pyridin-3-ylthiourea
CID 60640914
1,1-diethyl-3-(3-ethylphenyl)thiourea
CID 43384839
1-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(3-methylphenyl)thiourea
CID 8600195
O-ethyl N-pyridin-4-ylcarbamothioate
CID 14528943
1-(3-methylphenyl)-3-pyridin-4-ylthiourea
CID 19655574
3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 4070113
3-(2-ethyl-3-methylphenyl)-1-(3-imidazol-1-ylpropyl)-1-[(2-methylphenyl)methyl]thiourea
CID 17382552
3-(4-chlorophenyl)-1-ethyl-1-(pyridin-1-ium-4-ylmethyl)thiourea
CID 4558258
2-chloro-6-methyl-N-pyridin-4-ylbenzamide
CID 59618146
3-(4-acetylphenyl)-1,1-diethylthiourea
CID 19652941
1-ethyl-1-(2-hydroxypropyl)-3-pyridin-4-ylurea
CID 47079451

Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-dimethylphenyl)methyl]-1-ethyl-3-pyridin-4-ylthiourea?
The IUPAC name of 1-[(2,6-dimethylphenyl)methyl]-1-ethyl-3-pyridin-4-ylthiourea (CID 3399862) is 1-[(2,6-dimethylphenyl)methyl]-1-ethyl-3-pyridin-4-ylthiourea.
What is the SMILES notation for 1-[(2,6-dimethylphenyl)methyl]-1-ethyl-3-pyridin-4-ylthiourea?
The canonical SMILES for 1-[(2,6-dimethylphenyl)methyl]-1-ethyl-3-pyridin-4-ylthiourea is CCN(Cc1c(C)cccc1C)C(=S)Nc1ccncc1.
What is the InChIKey of 1-[(2,6-dimethylphenyl)methyl]-1-ethyl-3-pyridin-4-ylthiourea?
The InChIKey is ATTMPBMDVINMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3S/c1-4-20(12-16-13(2)6-5-7-14(16)3)17(21)19-15-8-10-18-11-9-15/h5-11H,4,12H2,1-3H3,(H,18,19,21).
What are the key properties of 1-[(2,6-dimethylphenyl)methyl]-1-ethyl-3-pyridin-4-ylthiourea?
1-[(2,6-dimethylphenyl)methyl]-1-ethyl-3-pyridin-4-ylthiourea has a molecular weight of 299.44 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-dimethylphenyl)methyl]-1-ethyl-3-pyridin-4-ylthiourea is sourced from PubChem (CID 3399862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).