1-methyl-3-(2-pyridin-2-ylsulfanylethyl)thiourea

C9H13N3S2 — CID 110182038

IUPAC1-methyl-3-(2-pyridin-2-ylsulfanylethyl)thiourea
SMILESCNC(=S)NCCSc1ccccn1
InChIInChI=1S/C9H13N3S2/c1-10-9(13)12-6-7-14-8-4-2-3-5-11-8/h2-5H,6-7H2,1H3,(H2,10,12,13)
InChIKeyWLHQJPUAOUUFMM-UHFFFAOYSA-N
MW227.36 g/mol
LogP1.27
Rot. Bonds4

About 1-methyl-3-(2-pyridin-2-ylsulfanylethyl)thiourea

1-methyl-3-(2-pyridin-2-ylsulfanylethyl)thiourea (PubChem CID 110182038) has the molecular formula C9H13N3S2 and a molecular weight of 227.36 g/mol. Its IUPAC name is 1-methyl-3-(2-pyridin-2-ylsulfanylethyl)thiourea.

Molecular Properties

Compound Name1-methyl-3-(2-pyridin-2-ylsulfanylethyl)thiourea
PubChem CID110182038
Molecular FormulaC9H13N3S2
Molecular Weight227.36 g/mol
Exact Mass227.06
IUPAC Name1-methyl-3-(2-pyridin-2-ylsulfanylethyl)thiourea
SMILESCNC(=S)NCCSc1ccccn1
InChIInChI=1S/C9H13N3S2/c1-10-9(13)12-6-7-14-8-4-2-3-5-11-8/h2-5H,6-7H2,1H3,(H2,10,12,13)
InChIKeyWLHQJPUAOUUFMM-UHFFFAOYSA-N
XLogP1.27
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.36
LogP ≤ 51.27
H-Bond Donors ≤ 52
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-(3-pyridin-2-ylsulfanylpropyl)thiourea;hydrochloride
CID 21432758
2-pyridin-2-ylsulfanylethylcarbamic acid
CID 22357478
N-methyl-4-pyridin-2-ylsulfanylbutan-1-amine
CID 62578791
N-ethyl-2-pyridin-2-ylsulfanylethanamine
CID 53211548
2-methyl-N-(2-pyridin-2-ylsulfanylethyl)aniline
CID 62578988
1-methyl-3-[2-[[3-[2-(methylcarbamothioylamino)ethylsulfanylmethyl]pyrazin-2-yl]methylsulfanyl]ethyl]thiourea
CID 88760274
2-(propylamino)-4-pyridin-2-ylsulfanylbutan-1-ol
CID 64807026
N-(4-pyridin-2-ylsulfanylbutyl)benzamide
CID 67642549
1-[2-[(1,3-dimethyl-1,3,2-benzodiazaphosphol-2-yl)sulfanyl]ethyl]-3-methylthiourea
CID 134471114
N-(2-pyridin-2-ylsulfanylethyl)pentan-2-amine
CID 62578356
N-(2-methylpropyl)-4-pyridin-2-ylsulfanylbutan-1-amine
CID 62578353
pyridin-2-ylsulfanylmethylboronic acid
CID 53216397

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(2-pyridin-2-ylsulfanylethyl)thiourea?
The IUPAC name of 1-methyl-3-(2-pyridin-2-ylsulfanylethyl)thiourea (CID 110182038) is 1-methyl-3-(2-pyridin-2-ylsulfanylethyl)thiourea.
What is the SMILES notation for 1-methyl-3-(2-pyridin-2-ylsulfanylethyl)thiourea?
The canonical SMILES for 1-methyl-3-(2-pyridin-2-ylsulfanylethyl)thiourea is CNC(=S)NCCSc1ccccn1.
What is the InChIKey of 1-methyl-3-(2-pyridin-2-ylsulfanylethyl)thiourea?
The InChIKey is WLHQJPUAOUUFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3S2/c1-10-9(13)12-6-7-14-8-4-2-3-5-11-8/h2-5H,6-7H2,1H3,(H2,10,12,13).
What are the key properties of 1-methyl-3-(2-pyridin-2-ylsulfanylethyl)thiourea?
1-methyl-3-(2-pyridin-2-ylsulfanylethyl)thiourea has a molecular weight of 227.36 g/mol, XLogP of 1.27, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(2-pyridin-2-ylsulfanylethyl)thiourea is sourced from PubChem (CID 110182038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).