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

C16H19N3S — CID 133215413

IUPAC1-[1-(2,4-dimethylphenyl)ethyl]-3-pyridin-4-ylthiourea
SMILESCc1ccc(C(C)NC(=S)Nc2ccncc2)c(C)c1
InChIInChI=1S/C16H19N3S/c1-11-4-5-15(12(2)10-11)13(3)18-16(20)19-14-6-8-17-9-7-14/h4-10,13H,1-3H3,(H2,17,18,19,20)
InChIKeyRKZSIBGFUJJZEW-UHFFFAOYSA-N
MW285.42 g/mol
LogP3.75
Rot. Bonds3

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

1-[1-(2,4-dimethylphenyl)ethyl]-3-pyridin-4-ylthiourea (PubChem CID 133215413) has the molecular formula C16H19N3S and a molecular weight of 285.42 g/mol. Its IUPAC name is 1-[1-(2,4-dimethylphenyl)ethyl]-3-pyridin-4-ylthiourea.

Molecular Properties

Compound Name1-[1-(2,4-dimethylphenyl)ethyl]-3-pyridin-4-ylthiourea
PubChem CID133215413
Molecular FormulaC16H19N3S
Molecular Weight285.42 g/mol
Exact Mass285.13
IUPAC Name1-[1-(2,4-dimethylphenyl)ethyl]-3-pyridin-4-ylthiourea
SMILESCc1ccc(C(C)NC(=S)Nc2ccncc2)c(C)c1
InChIInChI=1S/C16H19N3S/c1-11-4-5-15(12(2)10-11)13(3)18-16(20)19-14-6-8-17-9-7-14/h4-10,13H,1-3H3,(H2,17,18,19,20)
InChIKeyRKZSIBGFUJJZEW-UHFFFAOYSA-N
XLogP3.75
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.42
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(2,4-dimethylphenyl)ethyl]-3-(3-fluorophenyl)thiourea
CID 19675224
1-(3-acetylphenyl)-3-[1-(2,4-dimethylphenyl)ethyl]thiourea
CID 19675250
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1S)-1-(2,4-dimethylphenyl)ethyl]thiourea
CID 100647673
1-[1-(2,4-dimethylphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 17298996
1-(2,6-difluorophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)ethyl]thiourea
CID 100647850
1-[1-(2,4-dimethylphenyl)ethyl]-3-(6-methyl-2-pyridinyl)thiourea
CID 133215409
1-[1-(2,4-dimethylphenyl)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 133215393
1-butyl-3-[1-(2,4-dimethylphenyl)ethyl]thiourea
CID 19675256
1-(3-methylphenyl)-3-pyridin-4-ylthiourea
CID 19655574
1-[1-(2,4-dimethylphenyl)ethyl]-3-(2-methoxyphenyl)thiourea
CID 19675228
1-(4-bromo-3-methylphenyl)-3-[(1R)-1-(2,5-dimethylphenyl)ethyl]thiourea
CID 100670113
1-(4-bromo-2-fluorophenyl)-3-[1-(2,4-dimethylphenyl)ethyl]thiourea
CID 133215384

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-dimethylphenyl)ethyl]-3-pyridin-4-ylthiourea?
The IUPAC name of 1-[1-(2,4-dimethylphenyl)ethyl]-3-pyridin-4-ylthiourea (CID 133215413) is 1-[1-(2,4-dimethylphenyl)ethyl]-3-pyridin-4-ylthiourea.
What is the SMILES notation for 1-[1-(2,4-dimethylphenyl)ethyl]-3-pyridin-4-ylthiourea?
The canonical SMILES for 1-[1-(2,4-dimethylphenyl)ethyl]-3-pyridin-4-ylthiourea is Cc1ccc(C(C)NC(=S)Nc2ccncc2)c(C)c1.
What is the InChIKey of 1-[1-(2,4-dimethylphenyl)ethyl]-3-pyridin-4-ylthiourea?
The InChIKey is RKZSIBGFUJJZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3S/c1-11-4-5-15(12(2)10-11)13(3)18-16(20)19-14-6-8-17-9-7-14/h4-10,13H,1-3H3,(H2,17,18,19,20).
What are the key properties of 1-[1-(2,4-dimethylphenyl)ethyl]-3-pyridin-4-ylthiourea?
1-[1-(2,4-dimethylphenyl)ethyl]-3-pyridin-4-ylthiourea has a molecular weight of 285.42 g/mol, XLogP of 3.75, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-dimethylphenyl)ethyl]-3-pyridin-4-ylthiourea is sourced from PubChem (CID 133215413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).