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

C16H18ClN3S2 — CID 100587483

IUPAC1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-(4-methyl-2-pyridinyl)thiourea
SMILESCc1ccnc(NC(=S)NCCSCc2ccccc2Cl)c1
InChIInChI=1S/C16H18ClN3S2/c1-12-6-7-18-15(10-12)20-16(21)19-8-9-22-11-13-4-2-3-5-14(13)17/h2-7,10H,8-9,11H2,1H3,(H2,18,19,20,21)
InChIKeyGLHKCCKJGUFWGS-UHFFFAOYSA-N
MW351.93 g/mol
LogP4.26
Rot. Bonds6

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

1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-(4-methyl-2-pyridinyl)thiourea (PubChem CID 100587483) has the molecular formula C16H18ClN3S2 and a molecular weight of 351.93 g/mol. Its IUPAC name is 1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-(4-methyl-2-pyridinyl)thiourea.

Molecular Properties

Compound Name1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-(4-methyl-2-pyridinyl)thiourea
PubChem CID100587483
Molecular FormulaC16H18ClN3S2
Molecular Weight351.93 g/mol
Exact Mass351.06
IUPAC Name1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-(4-methyl-2-pyridinyl)thiourea
SMILESCc1ccnc(NC(=S)NCCSCc2ccccc2Cl)c1
InChIInChI=1S/C16H18ClN3S2/c1-12-6-7-18-15(10-12)20-16(21)19-8-9-22-11-13-4-2-3-5-14(13)17/h2-7,10H,8-9,11H2,1H3,(H2,18,19,20,21)
InChIKeyGLHKCCKJGUFWGS-UHFFFAOYSA-N
XLogP4.26
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.93
LogP ≤ 54.26
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-[3-(2-chlorophenyl)propyl]-3-(4-methyl-2-pyridinyl)thiourea
CID 100672322
1-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-3-(4-methyl-2-pyridinyl)thiourea
CID 100699349
N-[(2-chlorophenyl)methyl]-N'-(4-methyl-2-pyridinyl)oxamide
CID 44999999
1-(4-bromo-3-chlorophenyl)-3-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]thiourea
CID 100587203
1-(4-methyl-2-pyridinyl)-3-(pyridin-2-ylmethyl)thiourea
CID 100565567
1-(2-cyclohexylsulfanylethyl)-3-(4-methyl-2-pyridinyl)thiourea
CID 100603174
1-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-3-(6-methoxy-3-pyridinyl)thiourea
CID 100696168
ethyl 3-[2-[(2-chlorophenyl)methylsulfanyl]ethylcarbamothioylamino]benzoate
CID 100587277
1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100587130
1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-[4-(cyanomethyl)phenyl]thiourea
CID 100587084
1-(2-benzylsulfanylethyl)-3-(5-methyl-2-pyridinyl)thiourea
CID 100586045
1-(4-methyl-2-pyridinyl)-3-(3-pyrrolidin-1-ylpropyl)thiourea
CID 100631270

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-(4-methyl-2-pyridinyl)thiourea?
The IUPAC name of 1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-(4-methyl-2-pyridinyl)thiourea (CID 100587483) is 1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-(4-methyl-2-pyridinyl)thiourea.
What is the SMILES notation for 1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-(4-methyl-2-pyridinyl)thiourea?
The canonical SMILES for 1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-(4-methyl-2-pyridinyl)thiourea is Cc1ccnc(NC(=S)NCCSCc2ccccc2Cl)c1.
What is the InChIKey of 1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-(4-methyl-2-pyridinyl)thiourea?
The InChIKey is GLHKCCKJGUFWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3S2/c1-12-6-7-18-15(10-12)20-16(21)19-8-9-22-11-13-4-2-3-5-14(13)17/h2-7,10H,8-9,11H2,1H3,(H2,18,19,20,21).
What are the key properties of 1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-(4-methyl-2-pyridinyl)thiourea?
1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-(4-methyl-2-pyridinyl)thiourea has a molecular weight of 351.93 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-(4-methyl-2-pyridinyl)thiourea is sourced from PubChem (CID 100587483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).