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

C16H20N4S — CID 100754175

IUPAC1-[2-(N,4-dimethylanilino)ethyl]-3-pyridin-4-ylthiourea
SMILESCc1ccc(N(C)CCNC(=S)Nc2ccncc2)cc1
InChIInChI=1S/C16H20N4S/c1-13-3-5-15(6-4-13)20(2)12-11-18-16(21)19-14-7-9-17-10-8-14/h3-10H,11-12H2,1-2H3,(H2,17,18,19,21)
InChIKeyVOCGDIYCWUHBGF-UHFFFAOYSA-N
MW300.43 g/mol
LogP2.81
Rot. Bonds5

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

1-[2-(N,4-dimethylanilino)ethyl]-3-pyridin-4-ylthiourea (PubChem CID 100754175) has the molecular formula C16H20N4S and a molecular weight of 300.43 g/mol. Its IUPAC name is 1-[2-(N,4-dimethylanilino)ethyl]-3-pyridin-4-ylthiourea.

Molecular Properties

Compound Name1-[2-(N,4-dimethylanilino)ethyl]-3-pyridin-4-ylthiourea
PubChem CID100754175
Molecular FormulaC16H20N4S
Molecular Weight300.43 g/mol
Exact Mass300.14
IUPAC Name1-[2-(N,4-dimethylanilino)ethyl]-3-pyridin-4-ylthiourea
SMILESCc1ccc(N(C)CCNC(=S)Nc2ccncc2)cc1
InChIInChI=1S/C16H20N4S/c1-13-3-5-15(6-4-13)20(2)12-11-18-16(21)19-14-7-9-17-10-8-14/h3-10H,11-12H2,1-2H3,(H2,17,18,19,21)
InChIKeyVOCGDIYCWUHBGF-UHFFFAOYSA-N
XLogP2.81
TPSA40.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 52.81
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-(4-bromophenyl)-3-[2-(N,4-dimethylanilino)ethyl]thiourea
CID 100753736
1-[2-(N,4-dimethylanilino)ethyl]-3-(4-propan-2-yloxyphenyl)thiourea
CID 100754053
1-[2-(N,4-dimethylanilino)ethyl]-3-(4-methyl-2-pyridinyl)thiourea
CID 100754160
1-(4-bromo-3-chlorophenyl)-3-[2-(N,4-dimethylanilino)ethyl]thiourea
CID 100753935
1-(2-chlorophenyl)-3-[2-(N,4-dimethylanilino)ethyl]thiourea
CID 100753704
1-(4-bromo-3-methylphenyl)-3-[2-(N-ethyl-4-methylanilino)ethyl]thiourea
CID 100753254
1-[2-(N-methylanilino)ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100682404
1-[3-(3-methylphenyl)propyl]-3-pyridin-4-ylthiourea
CID 100614381
1-(2-phenylethyl)-3-pyridin-4-ylthiourea
CID 19655618
1-[2-(N-ethyl-4-methylanilino)ethyl]-3-(4-propan-2-yloxyphenyl)thiourea
CID 100753484
1-[2-(N-ethyl-4-methylanilino)ethyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
CID 100753326
1-(4-bromo-3-chlorophenyl)-3-[2-(4-methoxy-N-methylanilino)ethyl]thiourea
CID 100754501

Frequently Asked Questions

What is the IUPAC name of 1-[2-(N,4-dimethylanilino)ethyl]-3-pyridin-4-ylthiourea?
The IUPAC name of 1-[2-(N,4-dimethylanilino)ethyl]-3-pyridin-4-ylthiourea (CID 100754175) is 1-[2-(N,4-dimethylanilino)ethyl]-3-pyridin-4-ylthiourea.
What is the SMILES notation for 1-[2-(N,4-dimethylanilino)ethyl]-3-pyridin-4-ylthiourea?
The canonical SMILES for 1-[2-(N,4-dimethylanilino)ethyl]-3-pyridin-4-ylthiourea is Cc1ccc(N(C)CCNC(=S)Nc2ccncc2)cc1.
What is the InChIKey of 1-[2-(N,4-dimethylanilino)ethyl]-3-pyridin-4-ylthiourea?
The InChIKey is VOCGDIYCWUHBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4S/c1-13-3-5-15(6-4-13)20(2)12-11-18-16(21)19-14-7-9-17-10-8-14/h3-10H,11-12H2,1-2H3,(H2,17,18,19,21).
What are the key properties of 1-[2-(N,4-dimethylanilino)ethyl]-3-pyridin-4-ylthiourea?
1-[2-(N,4-dimethylanilino)ethyl]-3-pyridin-4-ylthiourea has a molecular weight of 300.43 g/mol, XLogP of 2.81, 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-pyridin-4-ylthiourea is sourced from PubChem (CID 100754175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).