1-[2-(N,4-dimethylanilino)ethyl]-3-(4-methyl-2-pyridinyl)thiourea

C17H22N4S — CID 100754160

IUPAC1-[2-(N,4-dimethylanilino)ethyl]-3-(4-methyl-2-pyridinyl)thiourea
SMILESCc1ccc(N(C)CCNC(=S)Nc2cc(C)ccn2)cc1
InChIInChI=1S/C17H22N4S/c1-13-4-6-15(7-5-13)21(3)11-10-19-17(22)20-16-12-14(2)8-9-18-16/h4-9,12H,10-11H2,1-3H3,(H2,18,19,20,22)
InChIKeyNYQYNNDCRYLWPG-UHFFFAOYSA-N
MW314.46 g/mol
LogP3.12
Rot. Bonds5

About 1-[2-(N,4-dimethylanilino)ethyl]-3-(4-methyl-2-pyridinyl)thiourea

1-[2-(N,4-dimethylanilino)ethyl]-3-(4-methyl-2-pyridinyl)thiourea (PubChem CID 100754160) has the molecular formula C17H22N4S and a molecular weight of 314.46 g/mol. Its IUPAC name is 1-[2-(N,4-dimethylanilino)ethyl]-3-(4-methyl-2-pyridinyl)thiourea.

Molecular Properties

Compound Name1-[2-(N,4-dimethylanilino)ethyl]-3-(4-methyl-2-pyridinyl)thiourea
PubChem CID100754160
Molecular FormulaC17H22N4S
Molecular Weight314.46 g/mol
Exact Mass314.16
IUPAC Name1-[2-(N,4-dimethylanilino)ethyl]-3-(4-methyl-2-pyridinyl)thiourea
SMILESCc1ccc(N(C)CCNC(=S)Nc2cc(C)ccn2)cc1
InChIInChI=1S/C17H22N4S/c1-13-4-6-15(7-5-13)21(3)11-10-19-17(22)20-16-12-14(2)8-9-18-16/h4-9,12H,10-11H2,1-3H3,(H2,18,19,20,22)
InChIKeyNYQYNNDCRYLWPG-UHFFFAOYSA-N
XLogP3.12
TPSA40.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.46
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[2-(N,4-dimethylanilino)ethyl]-3-pyridin-4-ylthiourea
CID 100754175
1-(4-bromophenyl)-3-[2-(N,4-dimethylanilino)ethyl]thiourea
CID 100753736
1-(2-chlorophenyl)-3-[2-(N,4-dimethylanilino)ethyl]thiourea
CID 100753704
1-(4-bromo-3-chlorophenyl)-3-[2-(N,4-dimethylanilino)ethyl]thiourea
CID 100753935
1-(4-methyl-2-pyridinyl)-3-(3-pyrrolidin-1-ylpropyl)thiourea
CID 100631270
1-[3-(N-methylanilino)propyl]-3-(5-methyl-2-pyridinyl)thiourea
CID 100742886
1-amino-3-(4-methyl-2-pyridinyl)thiourea
CID 55279966
1-[2-(N,4-dimethylanilino)ethyl]-3-(4-propan-2-yloxyphenyl)thiourea
CID 100754053
1-(4-methyl-2-pyridinyl)-3-(pyridin-2-ylmethyl)thiourea
CID 100565567
1-(2-cyclohexylsulfanylethyl)-3-(4-methyl-2-pyridinyl)thiourea
CID 100603174
1-[3-(2-chlorophenyl)propyl]-3-(4-methyl-2-pyridinyl)thiourea
CID 100672322
1-(2,2-diethoxyethyl)-3-(4-methyl-2-pyridinyl)thiourea
CID 10684411

Frequently Asked Questions

What is the IUPAC name of 1-[2-(N,4-dimethylanilino)ethyl]-3-(4-methyl-2-pyridinyl)thiourea?
The IUPAC name of 1-[2-(N,4-dimethylanilino)ethyl]-3-(4-methyl-2-pyridinyl)thiourea (CID 100754160) is 1-[2-(N,4-dimethylanilino)ethyl]-3-(4-methyl-2-pyridinyl)thiourea.
What is the SMILES notation for 1-[2-(N,4-dimethylanilino)ethyl]-3-(4-methyl-2-pyridinyl)thiourea?
The canonical SMILES for 1-[2-(N,4-dimethylanilino)ethyl]-3-(4-methyl-2-pyridinyl)thiourea is Cc1ccc(N(C)CCNC(=S)Nc2cc(C)ccn2)cc1.
What is the InChIKey of 1-[2-(N,4-dimethylanilino)ethyl]-3-(4-methyl-2-pyridinyl)thiourea?
The InChIKey is NYQYNNDCRYLWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4S/c1-13-4-6-15(7-5-13)21(3)11-10-19-17(22)20-16-12-14(2)8-9-18-16/h4-9,12H,10-11H2,1-3H3,(H2,18,19,20,22).
What are the key properties of 1-[2-(N,4-dimethylanilino)ethyl]-3-(4-methyl-2-pyridinyl)thiourea?
1-[2-(N,4-dimethylanilino)ethyl]-3-(4-methyl-2-pyridinyl)thiourea has a molecular weight of 314.46 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(N,4-dimethylanilino)ethyl]-3-(4-methyl-2-pyridinyl)thiourea is sourced from PubChem (CID 100754160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).