1-methyl-3-(3-pyridin-2-ylsulfanylpropyl)thiourea;hydrochloride

C10H16ClN3S2 — CID 21432758

IUPAC1-methyl-3-(3-pyridin-2-ylsulfanylpropyl)thiourea;hydrochloride
SMILESCNC(=S)NCCCSc1ccccn1.Cl
InChIInChI=1S/C10H15N3S2.ClH/c1-11-10(14)13-7-4-8-15-9-5-2-3-6-12-9;/h2-3,5-6H,4,7-8H2,1H3,(H2,11,13,14);1H
InChIKeyRFVXMANTQNQSAU-UHFFFAOYSA-N
MW277.85 g/mol
LogP2.08
Rot. Bonds5

About 1-methyl-3-(3-pyridin-2-ylsulfanylpropyl)thiourea;hydrochloride

1-methyl-3-(3-pyridin-2-ylsulfanylpropyl)thiourea;hydrochloride (PubChem CID 21432758) has the molecular formula C10H16ClN3S2 and a molecular weight of 277.85 g/mol. Its IUPAC name is 1-methyl-3-(3-pyridin-2-ylsulfanylpropyl)thiourea;hydrochloride.

Molecular Properties

Compound Name1-methyl-3-(3-pyridin-2-ylsulfanylpropyl)thiourea;hydrochloride
PubChem CID21432758
Molecular FormulaC10H16ClN3S2
Molecular Weight277.85 g/mol
Exact Mass277.05
IUPAC Name1-methyl-3-(3-pyridin-2-ylsulfanylpropyl)thiourea;hydrochloride
SMILESCNC(=S)NCCCSc1ccccn1.Cl
InChIInChI=1S/C10H15N3S2.ClH/c1-11-10(14)13-7-4-8-15-9-5-2-3-6-12-9;/h2-3,5-6H,4,7-8H2,1H3,(H2,11,13,14);1H
InChIKeyRFVXMANTQNQSAU-UHFFFAOYSA-N
XLogP2.08
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.85
LogP ≤ 52.08
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-(2-pyridin-2-ylsulfanylethyl)thiourea
CID 110182038
N-methyl-4-pyridin-2-ylsulfanylbutan-1-amine
CID 62578791
N-(4-pyridin-2-ylsulfanylbutyl)benzamide
CID 67642549
2-hydroxy-N-(3-pyridin-2-ylsulfanylpropyl)benzamide
CID 19079171
4-chloro-N-(3-pyridin-2-ylsulfanylpropyl)benzamide
CID 22070190
N-(2-methylpropyl)-4-pyridin-2-ylsulfanylbutan-1-amine
CID 62578353
2-methyl-2-(methylamino)-5-pyridin-2-ylsulfanylpentan-1-ol
CID 64807025
6-pyridin-2-ylsulfanylhexan-1-amine
CID 15227692
2-pyridin-2-ylsulfanylethylcarbamic acid
CID 22357478
N-ethyl-2-pyridin-2-ylsulfanylethanamine
CID 53211548
N-propyl-6-pyridin-2-ylsulfanylhexan-2-amine
CID 64649505
2-[3-(3-pyridin-2-ylsulfanylpropoxy)propylsulfanyl]pyridine
CID 142063341

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(3-pyridin-2-ylsulfanylpropyl)thiourea;hydrochloride?
The IUPAC name of 1-methyl-3-(3-pyridin-2-ylsulfanylpropyl)thiourea;hydrochloride (CID 21432758) is 1-methyl-3-(3-pyridin-2-ylsulfanylpropyl)thiourea;hydrochloride.
What is the SMILES notation for 1-methyl-3-(3-pyridin-2-ylsulfanylpropyl)thiourea;hydrochloride?
The canonical SMILES for 1-methyl-3-(3-pyridin-2-ylsulfanylpropyl)thiourea;hydrochloride is CNC(=S)NCCCSc1ccccn1.Cl.
What is the InChIKey of 1-methyl-3-(3-pyridin-2-ylsulfanylpropyl)thiourea;hydrochloride?
The InChIKey is RFVXMANTQNQSAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3S2.ClH/c1-11-10(14)13-7-4-8-15-9-5-2-3-6-12-9;/h2-3,5-6H,4,7-8H2,1H3,(H2,11,13,14);1H.
What are the key properties of 1-methyl-3-(3-pyridin-2-ylsulfanylpropyl)thiourea;hydrochloride?
1-methyl-3-(3-pyridin-2-ylsulfanylpropyl)thiourea;hydrochloride has a molecular weight of 277.85 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(3-pyridin-2-ylsulfanylpropyl)thiourea;hydrochloride is sourced from PubChem (CID 21432758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).