1-(2-benzylsulfanylethyl)-3-(5-methyl-2-pyridinyl)thiourea

C16H19N3S2 — CID 100586045

IUPAC1-(2-benzylsulfanylethyl)-3-(5-methyl-2-pyridinyl)thiourea
SMILESCc1ccc(NC(=S)NCCSCc2ccccc2)nc1
InChIInChI=1S/C16H19N3S2/c1-13-7-8-15(18-11-13)19-16(20)17-9-10-21-12-14-5-3-2-4-6-14/h2-8,11H,9-10,12H2,1H3,(H2,17,18,19,20)
InChIKeyATHDKCXLCCMXPF-UHFFFAOYSA-N
MW317.48 g/mol
LogP3.61
Rot. Bonds6

About 1-(2-benzylsulfanylethyl)-3-(5-methyl-2-pyridinyl)thiourea

1-(2-benzylsulfanylethyl)-3-(5-methyl-2-pyridinyl)thiourea (PubChem CID 100586045) has the molecular formula C16H19N3S2 and a molecular weight of 317.48 g/mol. Its IUPAC name is 1-(2-benzylsulfanylethyl)-3-(5-methyl-2-pyridinyl)thiourea.

Molecular Properties

Compound Name1-(2-benzylsulfanylethyl)-3-(5-methyl-2-pyridinyl)thiourea
PubChem CID100586045
Molecular FormulaC16H19N3S2
Molecular Weight317.48 g/mol
Exact Mass317.10
IUPAC Name1-(2-benzylsulfanylethyl)-3-(5-methyl-2-pyridinyl)thiourea
SMILESCc1ccc(NC(=S)NCCSCc2ccccc2)nc1
InChIInChI=1S/C16H19N3S2/c1-13-7-8-15(18-11-13)19-16(20)17-9-10-21-12-14-5-3-2-4-6-14/h2-8,11H,9-10,12H2,1H3,(H2,17,18,19,20)
InChIKeyATHDKCXLCCMXPF-UHFFFAOYSA-N
XLogP3.61
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.48
LogP ≤ 53.61
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-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-(5-methyl-2-pyridinyl)thiourea
CID 100586720
1-[3-(N-methylanilino)propyl]-3-(5-methyl-2-pyridinyl)thiourea
CID 100742886
1-(2-cyclohexylsulfanylethyl)-3-(5-methyl-2-pyridinyl)thiourea
CID 100603150
1-(4-anilinophenyl)-3-(2-benzylsulfanylethyl)thiourea
CID 100569550
1-(2-benzylsulfanylethyl)-3-(2,6-diethylphenyl)thiourea
CID 3582035
N'-(5-methyl-2-pyridinyl)-N-(2-phenylethyl)oxamide
CID 44997210
1-(2-benzylsulfanylethyl)-3-(2-chloro-3-methylphenyl)thiourea
CID 100569489
1-(2-benzylsulfanylethyl)-3-(2,6-difluorophenyl)thiourea
CID 100585640
1-benzhydryl-3-(5-methyl-2-pyridinyl)thiourea
CID 100664632
1-(2-benzylsulfanylethyl)-3-(4-phenoxyphenyl)thiourea
CID 100569536
1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-(4-methyl-2-pyridinyl)thiourea
CID 100587483
1-[3-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propyl]-3-(5-methyl-2-pyridinyl)thiourea
CID 125048128

Frequently Asked Questions

What is the IUPAC name of 1-(2-benzylsulfanylethyl)-3-(5-methyl-2-pyridinyl)thiourea?
The IUPAC name of 1-(2-benzylsulfanylethyl)-3-(5-methyl-2-pyridinyl)thiourea (CID 100586045) is 1-(2-benzylsulfanylethyl)-3-(5-methyl-2-pyridinyl)thiourea.
What is the SMILES notation for 1-(2-benzylsulfanylethyl)-3-(5-methyl-2-pyridinyl)thiourea?
The canonical SMILES for 1-(2-benzylsulfanylethyl)-3-(5-methyl-2-pyridinyl)thiourea is Cc1ccc(NC(=S)NCCSCc2ccccc2)nc1.
What is the InChIKey of 1-(2-benzylsulfanylethyl)-3-(5-methyl-2-pyridinyl)thiourea?
The InChIKey is ATHDKCXLCCMXPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3S2/c1-13-7-8-15(18-11-13)19-16(20)17-9-10-21-12-14-5-3-2-4-6-14/h2-8,11H,9-10,12H2,1H3,(H2,17,18,19,20).
What are the key properties of 1-(2-benzylsulfanylethyl)-3-(5-methyl-2-pyridinyl)thiourea?
1-(2-benzylsulfanylethyl)-3-(5-methyl-2-pyridinyl)thiourea has a molecular weight of 317.48 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzylsulfanylethyl)-3-(5-methyl-2-pyridinyl)thiourea is sourced from PubChem (CID 100586045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).