1-(2-benzylsulfanylethyl)-3-(2-chloro-3-methylphenyl)thiourea

C17H19ClN2S2 — CID 100569489

IUPAC1-(2-benzylsulfanylethyl)-3-(2-chloro-3-methylphenyl)thiourea
SMILESCc1cccc(NC(=S)NCCSCc2ccccc2)c1Cl
InChIInChI=1S/C17H19ClN2S2/c1-13-6-5-9-15(16(13)18)20-17(21)19-10-11-22-12-14-7-3-2-4-8-14/h2-9H,10-12H2,1H3,(H2,19,20,21)
InChIKeyXGUKZAFMZXAJCS-UHFFFAOYSA-N
MW350.94 g/mol
LogP4.87
Rot. Bonds6

About 1-(2-benzylsulfanylethyl)-3-(2-chloro-3-methylphenyl)thiourea

1-(2-benzylsulfanylethyl)-3-(2-chloro-3-methylphenyl)thiourea (PubChem CID 100569489) has the molecular formula C17H19ClN2S2 and a molecular weight of 350.94 g/mol. Its IUPAC name is 1-(2-benzylsulfanylethyl)-3-(2-chloro-3-methylphenyl)thiourea.

Molecular Properties

Compound Name1-(2-benzylsulfanylethyl)-3-(2-chloro-3-methylphenyl)thiourea
PubChem CID100569489
Molecular FormulaC17H19ClN2S2
Molecular Weight350.94 g/mol
Exact Mass350.07
IUPAC Name1-(2-benzylsulfanylethyl)-3-(2-chloro-3-methylphenyl)thiourea
SMILESCc1cccc(NC(=S)NCCSCc2ccccc2)c1Cl
InChIInChI=1S/C17H19ClN2S2/c1-13-6-5-9-15(16(13)18)20-17(21)19-10-11-22-12-14-7-3-2-4-8-14/h2-9H,10-12H2,1H3,(H2,19,20,21)
InChIKeyXGUKZAFMZXAJCS-UHFFFAOYSA-N
XLogP4.87
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.94
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(2,6-diethylphenyl)thiourea
CID 3582035
1-(2,3-dimethylphenyl)-3-[2-(thiophen-3-ylmethylsulfanyl)ethyl]thiourea
CID 8563110
1-(2-benzylsulfanylethyl)-3-(2,6-difluorophenyl)thiourea
CID 100585640
1-(2-benzylsulfanylethyl)-3-[2-(4-chlorophenyl)ethyl]thiourea
CID 3867634
1-(4-anilinophenyl)-3-(2-benzylsulfanylethyl)thiourea
CID 100569550
1-(2-benzylsulfanylethyl)-3-(5-methyl-2-pyridinyl)thiourea
CID 100586045
1-(2-chlorophenyl)-3-[3-[(4-chlorophenyl)methylsulfanyl]propyl]thiourea
CID 100696342
1-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-3-(2-fluorophenyl)thiourea
CID 100605542
1-(2-benzylsulfanylethyl)-3-(4-phenoxyphenyl)thiourea
CID 100569536
1-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-3-(2,4-dimethylphenyl)thiourea
CID 100598919
methyl 3-[2-[(4-chlorophenyl)methylsulfanyl]ethylcarbamothioylamino]-4-methylbenzoate
CID 100588652
methyl 3-(2-benzylsulfanylethylcarbamothioylamino)benzoate
CID 100585828

Frequently Asked Questions

What is the IUPAC name of 1-(2-benzylsulfanylethyl)-3-(2-chloro-3-methylphenyl)thiourea?
The IUPAC name of 1-(2-benzylsulfanylethyl)-3-(2-chloro-3-methylphenyl)thiourea (CID 100569489) is 1-(2-benzylsulfanylethyl)-3-(2-chloro-3-methylphenyl)thiourea.
What is the SMILES notation for 1-(2-benzylsulfanylethyl)-3-(2-chloro-3-methylphenyl)thiourea?
The canonical SMILES for 1-(2-benzylsulfanylethyl)-3-(2-chloro-3-methylphenyl)thiourea is Cc1cccc(NC(=S)NCCSCc2ccccc2)c1Cl.
What is the InChIKey of 1-(2-benzylsulfanylethyl)-3-(2-chloro-3-methylphenyl)thiourea?
The InChIKey is XGUKZAFMZXAJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2S2/c1-13-6-5-9-15(16(13)18)20-17(21)19-10-11-22-12-14-7-3-2-4-8-14/h2-9H,10-12H2,1H3,(H2,19,20,21).
What are the key properties of 1-(2-benzylsulfanylethyl)-3-(2-chloro-3-methylphenyl)thiourea?
1-(2-benzylsulfanylethyl)-3-(2-chloro-3-methylphenyl)thiourea has a molecular weight of 350.94 g/mol, XLogP of 4.87, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzylsulfanylethyl)-3-(2-chloro-3-methylphenyl)thiourea is sourced from PubChem (CID 100569489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).