1-methyl-3-(pyridin-4-ylmethyl)thiourea

C8H11N3S — CID 2725230

IUPAC1-methyl-3-(pyridin-4-ylmethyl)thiourea
SMILESCNC(=S)NCc1ccncc1
InChIInChI=1S/C8H11N3S/c1-9-8(12)11-6-7-2-4-10-5-3-7/h2-5H,6H2,1H3,(H2,9,11,12)
InChIKeyKRJWJYYQSGBZCI-UHFFFAOYSA-N
MW181.26 g/mol
LogP0.68
Rot. Bonds2

About 1-methyl-3-(pyridin-4-ylmethyl)thiourea

1-methyl-3-(pyridin-4-ylmethyl)thiourea (PubChem CID 2725230) has the molecular formula C8H11N3S and a molecular weight of 181.26 g/mol. Its IUPAC name is 1-methyl-3-(pyridin-4-ylmethyl)thiourea.

Molecular Properties

Compound Name1-methyl-3-(pyridin-4-ylmethyl)thiourea
PubChem CID2725230
Molecular FormulaC8H11N3S
Molecular Weight181.26 g/mol
Exact Mass181.07
IUPAC Name1-methyl-3-(pyridin-4-ylmethyl)thiourea
SMILESCNC(=S)NCc1ccncc1
InChIInChI=1S/C8H11N3S/c1-9-8(12)11-6-7-2-4-10-5-3-7/h2-5H,6H2,1H3,(H2,9,11,12)
InChIKeyKRJWJYYQSGBZCI-UHFFFAOYSA-N
XLogP0.68
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.26
LogP ≤ 50.68
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-methyl-3-[2-(pyridin-4-ylmethylamino)ethyl]thiourea
CID 21441086
1-methyl-3-(2-pyridin-4-ylethyl)thiourea
CID 116507585
1-tert-butyl-3-(pyridin-4-ylmethyl)thiourea
CID 3537256
1-methyl-3-[(4-propan-2-ylphenyl)methyl]thiourea
CID 115591677
1-[2,6-di(propan-2-yl)phenyl]-3-(pyridin-4-ylmethyl)thiourea
CID 134116326
1-(1-methoxypropan-2-yl)-3-(pyridin-4-ylmethyl)thiourea
CID 115570382
1-(2-phenylethyl)-3-(pyridin-4-ylmethyl)thiourea
CID 4968462
1-naphthalen-1-yl-3-(pyridin-4-ylmethyl)thiourea
CID 2807327
1-methyl-3-(2-oxo-2-pyridin-4-ylethyl)thiourea
CID 58535105
1-(4-propan-2-yloxyphenyl)-3-(pyridin-4-ylmethyl)thiourea
CID 58752930
pyridin-4-ylmethylcarbamothioylazanium;thiourea;chloride;hydrochloride
CID 160816845
ethane;pyridin-4-ylmethylurea
CID 144877282

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(pyridin-4-ylmethyl)thiourea?
The IUPAC name of 1-methyl-3-(pyridin-4-ylmethyl)thiourea (CID 2725230) is 1-methyl-3-(pyridin-4-ylmethyl)thiourea.
What is the SMILES notation for 1-methyl-3-(pyridin-4-ylmethyl)thiourea?
The canonical SMILES for 1-methyl-3-(pyridin-4-ylmethyl)thiourea is CNC(=S)NCc1ccncc1.
What is the InChIKey of 1-methyl-3-(pyridin-4-ylmethyl)thiourea?
The InChIKey is KRJWJYYQSGBZCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3S/c1-9-8(12)11-6-7-2-4-10-5-3-7/h2-5H,6H2,1H3,(H2,9,11,12).
What are the key properties of 1-methyl-3-(pyridin-4-ylmethyl)thiourea?
1-methyl-3-(pyridin-4-ylmethyl)thiourea has a molecular weight of 181.26 g/mol, XLogP of 0.68, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(pyridin-4-ylmethyl)thiourea is sourced from PubChem (CID 2725230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).