1-methyl-3-[2-(pyridin-4-ylmethylamino)ethyl]thiourea

C10H16N4S — CID 21441086

IUPAC1-methyl-3-[2-(pyridin-4-ylmethylamino)ethyl]thiourea
SMILESCNC(=S)NCCNCc1ccncc1
InChIInChI=1S/C10H16N4S/c1-11-10(15)14-7-6-13-8-9-2-4-12-5-3-9/h2-5,13H,6-8H2,1H3,(H2,11,14,15)
InChIKeyRTAHQNIIEIBZIN-UHFFFAOYSA-N
MW224.33 g/mol
LogP0.27
Rot. Bonds5

About 1-methyl-3-[2-(pyridin-4-ylmethylamino)ethyl]thiourea

1-methyl-3-[2-(pyridin-4-ylmethylamino)ethyl]thiourea (PubChem CID 21441086) has the molecular formula C10H16N4S and a molecular weight of 224.33 g/mol. Its IUPAC name is 1-methyl-3-[2-(pyridin-4-ylmethylamino)ethyl]thiourea.

Molecular Properties

Compound Name1-methyl-3-[2-(pyridin-4-ylmethylamino)ethyl]thiourea
PubChem CID21441086
Molecular FormulaC10H16N4S
Molecular Weight224.33 g/mol
Exact Mass224.11
IUPAC Name1-methyl-3-[2-(pyridin-4-ylmethylamino)ethyl]thiourea
SMILESCNC(=S)NCCNCc1ccncc1
InChIInChI=1S/C10H16N4S/c1-11-10(15)14-7-6-13-8-9-2-4-12-5-3-9/h2-5,13H,6-8H2,1H3,(H2,11,14,15)
InChIKeyRTAHQNIIEIBZIN-UHFFFAOYSA-N
XLogP0.27
TPSA48.98 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.33
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-3-(pyridin-4-ylmethyl)thiourea
CID 2725230
1-methyl-3-(2-pyridin-4-ylethyl)thiourea
CID 116507585
1-methyl-3-[2-(pyridazin-3-ylmethylamino)ethyl]thiourea
CID 20557856
N,N'-bis(pyridin-4-ylmethyl)pentane-1,5-diamine
CID 101163000
molecular hydrogen;N-(pyridin-4-ylmethyl)ethanamine
CID 145190725
1-tert-butyl-3-(pyridin-4-ylmethyl)thiourea
CID 3537256
1-(2-phenylethyl)-3-(pyridin-4-ylmethyl)thiourea
CID 4968462
ethane;3-methyl-N-(pyridin-4-ylmethyl)butan-1-amine
CID 156850242
N-[(4-ethylphenyl)methyl]-2-pyridin-4-ylethanamine
CID 54943545
1-methyl-3-(2-oxo-2-pyridin-4-ylethyl)thiourea
CID 58535105
N-methyl-4-[(2-pyridin-4-ylethylamino)methyl]aniline
CID 115212846
N-(pyridin-4-ylmethyl)pent-3-yn-1-amine
CID 104806169

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[2-(pyridin-4-ylmethylamino)ethyl]thiourea?
The IUPAC name of 1-methyl-3-[2-(pyridin-4-ylmethylamino)ethyl]thiourea (CID 21441086) is 1-methyl-3-[2-(pyridin-4-ylmethylamino)ethyl]thiourea.
What is the SMILES notation for 1-methyl-3-[2-(pyridin-4-ylmethylamino)ethyl]thiourea?
The canonical SMILES for 1-methyl-3-[2-(pyridin-4-ylmethylamino)ethyl]thiourea is CNC(=S)NCCNCc1ccncc1.
What is the InChIKey of 1-methyl-3-[2-(pyridin-4-ylmethylamino)ethyl]thiourea?
The InChIKey is RTAHQNIIEIBZIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4S/c1-11-10(15)14-7-6-13-8-9-2-4-12-5-3-9/h2-5,13H,6-8H2,1H3,(H2,11,14,15).
What are the key properties of 1-methyl-3-[2-(pyridin-4-ylmethylamino)ethyl]thiourea?
1-methyl-3-[2-(pyridin-4-ylmethylamino)ethyl]thiourea has a molecular weight of 224.33 g/mol, XLogP of 0.27, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[2-(pyridin-4-ylmethylamino)ethyl]thiourea is sourced from PubChem (CID 21441086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).