1-[1-(2,4-dimethylphenyl)ethyl]-3-(6-methyl-2-pyridinyl)thiourea

C17H21N3S — CID 133215409

IUPAC1-[1-(2,4-dimethylphenyl)ethyl]-3-(6-methyl-2-pyridinyl)thiourea
SMILESCc1ccc(C(C)NC(=S)Nc2cccc(C)n2)c(C)c1
InChIInChI=1S/C17H21N3S/c1-11-8-9-15(12(2)10-11)14(4)19-17(21)20-16-7-5-6-13(3)18-16/h5-10,14H,1-4H3,(H2,18,19,20,21)
InChIKeyANSIZKSAIYUUFF-UHFFFAOYSA-N
MW299.44 g/mol
LogP4.05
Rot. Bonds3

About 1-[1-(2,4-dimethylphenyl)ethyl]-3-(6-methyl-2-pyridinyl)thiourea

1-[1-(2,4-dimethylphenyl)ethyl]-3-(6-methyl-2-pyridinyl)thiourea (PubChem CID 133215409) has the molecular formula C17H21N3S and a molecular weight of 299.44 g/mol. Its IUPAC name is 1-[1-(2,4-dimethylphenyl)ethyl]-3-(6-methyl-2-pyridinyl)thiourea.

Molecular Properties

Compound Name1-[1-(2,4-dimethylphenyl)ethyl]-3-(6-methyl-2-pyridinyl)thiourea
PubChem CID133215409
Molecular FormulaC17H21N3S
Molecular Weight299.44 g/mol
Exact Mass299.15
IUPAC Name1-[1-(2,4-dimethylphenyl)ethyl]-3-(6-methyl-2-pyridinyl)thiourea
SMILESCc1ccc(C(C)NC(=S)Nc2cccc(C)n2)c(C)c1
InChIInChI=1S/C17H21N3S/c1-11-8-9-15(12(2)10-11)14(4)19-17(21)20-16-7-5-6-13(3)18-16/h5-10,14H,1-4H3,(H2,18,19,20,21)
InChIKeyANSIZKSAIYUUFF-UHFFFAOYSA-N
XLogP4.05
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 54.05
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-(2,5-dimethylphenyl)ethyl]-3-(6-methyl-2-pyridinyl)thiourea
CID 133154446
1-[(1R)-1-(2-methylphenyl)ethyl]-3-(6-methyl-2-pyridinyl)thiourea
CID 100744494
1-[(1R)-1-(4-methylphenyl)ethyl]-3-(6-methyl-2-pyridinyl)thiourea
CID 100645539
1-[(S)-(2,4-dimethylphenyl)-phenylmethyl]-3-(6-methyl-2-pyridinyl)thiourea
CID 100747846
1-[(R)-(2,4-dimethylphenyl)-phenylmethyl]-3-(6-methyl-2-pyridinyl)thiourea
CID 100747851
1-(2,6-difluorophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)ethyl]thiourea
CID 100647850
1-[1-(2,4-dimethylphenyl)ethyl]-3-pyridin-4-ylthiourea
CID 133215413
1-[1-(4-methylphenyl)propyl]-3-(6-methyl-2-pyridinyl)thiourea
CID 133215492
1-[1-(2,4-dimethylphenyl)ethyl]-3-(3-fluorophenyl)thiourea
CID 19675224
1-[(3-methylphenyl)-phenylmethyl]-3-(6-methyl-2-pyridinyl)thiourea
CID 133216326
1-(3-acetylphenyl)-3-[1-(2,4-dimethylphenyl)ethyl]thiourea
CID 19675250
1-[1-(2,4-dimethylphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 17298996

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-dimethylphenyl)ethyl]-3-(6-methyl-2-pyridinyl)thiourea?
The IUPAC name of 1-[1-(2,4-dimethylphenyl)ethyl]-3-(6-methyl-2-pyridinyl)thiourea (CID 133215409) is 1-[1-(2,4-dimethylphenyl)ethyl]-3-(6-methyl-2-pyridinyl)thiourea.
What is the SMILES notation for 1-[1-(2,4-dimethylphenyl)ethyl]-3-(6-methyl-2-pyridinyl)thiourea?
The canonical SMILES for 1-[1-(2,4-dimethylphenyl)ethyl]-3-(6-methyl-2-pyridinyl)thiourea is Cc1ccc(C(C)NC(=S)Nc2cccc(C)n2)c(C)c1.
What is the InChIKey of 1-[1-(2,4-dimethylphenyl)ethyl]-3-(6-methyl-2-pyridinyl)thiourea?
The InChIKey is ANSIZKSAIYUUFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3S/c1-11-8-9-15(12(2)10-11)14(4)19-17(21)20-16-7-5-6-13(3)18-16/h5-10,14H,1-4H3,(H2,18,19,20,21).
What are the key properties of 1-[1-(2,4-dimethylphenyl)ethyl]-3-(6-methyl-2-pyridinyl)thiourea?
1-[1-(2,4-dimethylphenyl)ethyl]-3-(6-methyl-2-pyridinyl)thiourea has a molecular weight of 299.44 g/mol, XLogP of 4.05, 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-(6-methyl-2-pyridinyl)thiourea is sourced from PubChem (CID 133215409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).