1-(4-methyl-2-pyridinyl)-3-(pyridin-2-ylmethyl)thiourea

C13H14N4S — CID 100565567

IUPAC1-(4-methyl-2-pyridinyl)-3-(pyridin-2-ylmethyl)thiourea
SMILESCc1ccnc(NC(=S)NCc2ccccn2)c1
InChIInChI=1S/C13H14N4S/c1-10-5-7-15-12(8-10)17-13(18)16-9-11-4-2-3-6-14-11/h2-8H,9H2,1H3,(H2,15,16,17,18)
InChIKeyRQZBDHQSQGZWHP-UHFFFAOYSA-N
MW258.35 g/mol
LogP2.27
Rot. Bonds3

About 1-(4-methyl-2-pyridinyl)-3-(pyridin-2-ylmethyl)thiourea

1-(4-methyl-2-pyridinyl)-3-(pyridin-2-ylmethyl)thiourea (PubChem CID 100565567) has the molecular formula C13H14N4S and a molecular weight of 258.35 g/mol. Its IUPAC name is 1-(4-methyl-2-pyridinyl)-3-(pyridin-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(4-methyl-2-pyridinyl)-3-(pyridin-2-ylmethyl)thiourea
PubChem CID100565567
Molecular FormulaC13H14N4S
Molecular Weight258.35 g/mol
Exact Mass258.09
IUPAC Name1-(4-methyl-2-pyridinyl)-3-(pyridin-2-ylmethyl)thiourea
SMILESCc1ccnc(NC(=S)NCc2ccccn2)c1
InChIInChI=1S/C13H14N4S/c1-10-5-7-15-12(8-10)17-13(18)16-9-11-4-2-3-6-14-11/h2-8H,9H2,1H3,(H2,15,16,17,18)
InChIKeyRQZBDHQSQGZWHP-UHFFFAOYSA-N
XLogP2.27
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-phenyl-3-(pyridin-2-ylmethyl)thiourea
CID 737300
1-amino-3-(4-methyl-2-pyridinyl)thiourea
CID 55279966
1-(3,4-dichlorophenyl)-3-(pyridin-2-ylmethyl)thiourea
CID 886442
1-[2,6-di(propan-2-yl)phenyl]-3-(pyridin-2-ylmethyl)thiourea
CID 134113662
1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-(4-methyl-2-pyridinyl)thiourea
CID 100587483
1-(3-methoxyphenyl)-3-(pyridin-2-ylmethyl)thiourea
CID 2250497
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
N-(4-methyl-2-pyridinyl)pyridine-2-carboxamide
CID 46307927
N-(4-methyl-2-pyridinyl)-2-phenylacetamide
CID 4232423
1-butan-2-yl-3-(4-methyl-2-pyridinyl)thiourea
CID 127064169
1-(3-propan-2-yloxyphenyl)-3-(pyridin-2-ylmethyl)thiourea
CID 100595465

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-2-pyridinyl)-3-(pyridin-2-ylmethyl)thiourea?
The IUPAC name of 1-(4-methyl-2-pyridinyl)-3-(pyridin-2-ylmethyl)thiourea (CID 100565567) is 1-(4-methyl-2-pyridinyl)-3-(pyridin-2-ylmethyl)thiourea.
What is the SMILES notation for 1-(4-methyl-2-pyridinyl)-3-(pyridin-2-ylmethyl)thiourea?
The canonical SMILES for 1-(4-methyl-2-pyridinyl)-3-(pyridin-2-ylmethyl)thiourea is Cc1ccnc(NC(=S)NCc2ccccn2)c1.
What is the InChIKey of 1-(4-methyl-2-pyridinyl)-3-(pyridin-2-ylmethyl)thiourea?
The InChIKey is RQZBDHQSQGZWHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4S/c1-10-5-7-15-12(8-10)17-13(18)16-9-11-4-2-3-6-14-11/h2-8H,9H2,1H3,(H2,15,16,17,18).
What are the key properties of 1-(4-methyl-2-pyridinyl)-3-(pyridin-2-ylmethyl)thiourea?
1-(4-methyl-2-pyridinyl)-3-(pyridin-2-ylmethyl)thiourea has a molecular weight of 258.35 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-2-pyridinyl)-3-(pyridin-2-ylmethyl)thiourea is sourced from PubChem (CID 100565567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).