1-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-(5-methyl-2-pyridinyl)thiourea

C17H21N3S2 — CID 100586720

IUPAC1-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-(5-methyl-2-pyridinyl)thiourea
SMILESCc1ccc(CSCCNC(=S)Nc2ccc(C)cn2)cc1
InChIInChI=1S/C17H21N3S2/c1-13-3-6-15(7-4-13)12-22-10-9-18-17(21)20-16-8-5-14(2)11-19-16/h3-8,11H,9-10,12H2,1-2H3,(H2,18,19,20,21)
InChIKeyMXVFBTWLJQAJGK-UHFFFAOYSA-N
MW331.51 g/mol
LogP3.92
Rot. Bonds6

About 1-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-(5-methyl-2-pyridinyl)thiourea

1-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-(5-methyl-2-pyridinyl)thiourea (PubChem CID 100586720) has the molecular formula C17H21N3S2 and a molecular weight of 331.51 g/mol. Its IUPAC name is 1-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-(5-methyl-2-pyridinyl)thiourea.

Molecular Properties

Compound Name1-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-(5-methyl-2-pyridinyl)thiourea
PubChem CID100586720
Molecular FormulaC17H21N3S2
Molecular Weight331.51 g/mol
Exact Mass331.12
IUPAC Name1-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-(5-methyl-2-pyridinyl)thiourea
SMILESCc1ccc(CSCCNC(=S)Nc2ccc(C)cn2)cc1
InChIInChI=1S/C17H21N3S2/c1-13-3-6-15(7-4-13)12-22-10-9-18-17(21)20-16-8-5-14(2)11-19-16/h3-8,11H,9-10,12H2,1-2H3,(H2,18,19,20,21)
InChIKeyMXVFBTWLJQAJGK-UHFFFAOYSA-N
XLogP3.92
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.51
LogP ≤ 53.92
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-benzylsulfanylethyl)-3-(5-methyl-2-pyridinyl)thiourea
CID 100586045
1-(2-cyclohexylsulfanylethyl)-3-(5-methyl-2-pyridinyl)thiourea
CID 100603150
1-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-3-(4-methylphenyl)thiourea
CID 100696249
1-(5-methyl-2-pyridinyl)-3-[2-(2-oxopyrrolidin-1-yl)ethyl]thiourea
CID 100758129
1-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-3-(4-methyl-2-pyridinyl)thiourea
CID 100699349
1-[3-(N-methylanilino)propyl]-3-(5-methyl-2-pyridinyl)thiourea
CID 100742886
1-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-3-(2,4-dimethylphenyl)thiourea
CID 100598919
3-[[2-(4-methylphenyl)acetyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 51103073
1-(4-butylphenyl)-3-(5-methyl-2-pyridinyl)thiourea
CID 8017252
1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-(4-methyl-2-pyridinyl)thiourea
CID 100587483
1-(5-methyl-2-pyridinyl)-3-[(4-morpholin-4-ylphenyl)methyl]thiourea
CID 100625898
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-[(4-methylphenyl)methylsulfanyl]ethyl]-3-(5-methyl-2-pyridinyl)thiourea?
The IUPAC name of 1-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-(5-methyl-2-pyridinyl)thiourea (CID 100586720) is 1-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-(5-methyl-2-pyridinyl)thiourea.
What is the SMILES notation for 1-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-(5-methyl-2-pyridinyl)thiourea?
The canonical SMILES for 1-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-(5-methyl-2-pyridinyl)thiourea is Cc1ccc(CSCCNC(=S)Nc2ccc(C)cn2)cc1.
What is the InChIKey of 1-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-(5-methyl-2-pyridinyl)thiourea?
The InChIKey is MXVFBTWLJQAJGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3S2/c1-13-3-6-15(7-4-13)12-22-10-9-18-17(21)20-16-8-5-14(2)11-19-16/h3-8,11H,9-10,12H2,1-2H3,(H2,18,19,20,21).
What are the key properties of 1-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-(5-methyl-2-pyridinyl)thiourea?
1-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-(5-methyl-2-pyridinyl)thiourea has a molecular weight of 331.51 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-(5-methyl-2-pyridinyl)thiourea is sourced from PubChem (CID 100586720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).