1-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-phenylthiourea

C16H16Cl2N2S2 — CID 2175242

IUPAC1-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-phenylthiourea
SMILESS=C(NCCSCc1c(Cl)cccc1Cl)Nc1ccccc1
InChIInChI=1S/C16H16Cl2N2S2/c17-14-7-4-8-15(18)13(14)11-22-10-9-19-16(21)20-12-5-2-1-3-6-12/h1-8H,9-11H2,(H2,19,20,21)
InChIKeyRBHVRUQWYXSOIH-UHFFFAOYSA-N
MW371.36 g/mol
LogP5.21
Rot. Bonds6

About 1-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-phenylthiourea

1-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-phenylthiourea (PubChem CID 2175242) has the molecular formula C16H16Cl2N2S2 and a molecular weight of 371.36 g/mol. Its IUPAC name is 1-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-phenylthiourea
PubChem CID2175242
Molecular FormulaC16H16Cl2N2S2
Molecular Weight371.36 g/mol
Exact Mass370.01
IUPAC Name1-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-phenylthiourea
SMILESS=C(NCCSCc1c(Cl)cccc1Cl)Nc1ccccc1
InChIInChI=1S/C16H16Cl2N2S2/c17-14-7-4-8-15(18)13(14)11-22-10-9-19-16(21)20-12-5-2-1-3-6-12/h1-8H,9-11H2,(H2,19,20,21)
InChIKeyRBHVRUQWYXSOIH-UHFFFAOYSA-N
XLogP5.21
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.36
LogP ≤ 55.21
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

N-(2,6-dichlorophenyl)-N'-phenethylthiourea
CID 2826665
1-(4-Chlorophenyl)-3-(2-phenylethyl)thiourea
CID 878760
1-(4-Chlorobenzyl)-3-[2-(methylsulfanyl)phenyl]thiourea
CID 971126
1-{2-[(2-Chloro-6-fluorobenzyl)sulfanyl]ethyl}-3-phenylurea
CID 2177821
N-(2-chlorobenzyl)-N'-(3-fluorophenyl)thiourea
CID 2731424
N-{3-[(4-chlorophenyl)thio]-2-methylpropyl}-N'-(3-methylphenyl)thiourea
CID 3271333
N-{2-[(4-chlorophenyl)thio]ethyl}-N'-(2-ethylphenyl)thiourea
CID 3577877
1-[2-[(4-Chlorophenyl)thio]ethyl]-3-(4-methylphenyl)thiourea
CID 3577878
N-{2-[(4-chlorophenyl)thio]ethyl}-N'-(2,6-dimethylphenyl)thiourea
CID 3577882
1-Benzyl-3-(4-chlorophenyl)thiourea
CID 773319
1-(4-Chlorobenzyl)-3-phenylthiourea
CID 1471468
1-(3-Chlorophenyl)-3-(phenylmethyl)thiourea
CID 826714

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-phenylthiourea?
The IUPAC name of 1-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-phenylthiourea (CID 2175242) is 1-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-phenylthiourea.
What is the SMILES notation for 1-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-phenylthiourea?
The canonical SMILES for 1-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-phenylthiourea is S=C(NCCSCc1c(Cl)cccc1Cl)Nc1ccccc1.
What is the InChIKey of 1-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-phenylthiourea?
The InChIKey is RBHVRUQWYXSOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2N2S2/c17-14-7-4-8-15(18)13(14)11-22-10-9-19-16(21)20-12-5-2-1-3-6-12/h1-8H,9-11H2,(H2,19,20,21).
What are the key properties of 1-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-phenylthiourea?
1-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-phenylthiourea has a molecular weight of 371.36 g/mol, XLogP of 5.21, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-phenylthiourea is sourced from PubChem (CID 2175242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).