1-[2-(2-chlorophenoxy)ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea

C22H21ClN2OS2 — CID 100749903

IUPAC1-[2-(2-chlorophenoxy)ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
SMILESS=C(NCCOc1ccccc1Cl)Nc1ccc(CSc2ccccc2)cc1
InChIInChI=1S/C22H21ClN2OS2/c23-20-8-4-5-9-21(20)26-15-14-24-22(27)25-18-12-10-17(11-13-18)16-28-19-6-2-1-3-7-19/h1-13H,14-16H2,(H2,24,25,27)
InChIKeyYBXMKLSEYGXWIN-UHFFFAOYSA-N
MW429.01 g/mol
LogP6.00
Rot. Bonds8

About 1-[2-(2-chlorophenoxy)ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea

1-[2-(2-chlorophenoxy)ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea (PubChem CID 100749903) has the molecular formula C22H21ClN2OS2 and a molecular weight of 429.01 g/mol. Its IUPAC name is 1-[2-(2-chlorophenoxy)ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[2-(2-chlorophenoxy)ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
PubChem CID100749903
Molecular FormulaC22H21ClN2OS2
Molecular Weight429.01 g/mol
Exact Mass428.08
IUPAC Name1-[2-(2-chlorophenoxy)ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
SMILESS=C(NCCOc1ccccc1Cl)Nc1ccc(CSc2ccccc2)cc1
InChIInChI=1S/C22H21ClN2OS2/c23-20-8-4-5-9-21(20)26-15-14-24-22(27)25-18-12-10-17(11-13-18)16-28-19-6-2-1-3-7-19/h1-13H,14-16H2,(H2,24,25,27)
InChIKeyYBXMKLSEYGXWIN-UHFFFAOYSA-N
XLogP6.00
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.01
LogP ≤ 56.00
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-(2-chlorophenoxy)ethyl]-3-phenylthiourea
CID 4592854
1-[2-(2-chlorophenoxy)ethyl]-3-(4-fluorophenyl)thiourea
CID 100749849
1-[2-(2-chlorophenoxy)ethyl]-3-(4-methylphenyl)thiourea
CID 100749748
1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100587130
1-phenyl-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 1316504
1-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100599339
1-[2-(2-chlorophenoxy)ethyl]-3-phenylurea
CID 2972238
1-[2-(4-methoxyphenyl)ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100591769
1-[2-(N-methylanilino)ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100682404
1-[3-(azepan-1-yl)propyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100616574
1-[2-(2-chlorophenoxy)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100750010
methyl 3-[2-(2-chlorophenoxy)ethylcarbamothioylamino]benzoate
CID 100749989

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chlorophenoxy)ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea?
The IUPAC name of 1-[2-(2-chlorophenoxy)ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea (CID 100749903) is 1-[2-(2-chlorophenoxy)ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea.
What is the SMILES notation for 1-[2-(2-chlorophenoxy)ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea?
The canonical SMILES for 1-[2-(2-chlorophenoxy)ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea is S=C(NCCOc1ccccc1Cl)Nc1ccc(CSc2ccccc2)cc1.
What is the InChIKey of 1-[2-(2-chlorophenoxy)ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea?
The InChIKey is YBXMKLSEYGXWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2OS2/c23-20-8-4-5-9-21(20)26-15-14-24-22(27)25-18-12-10-17(11-13-18)16-28-19-6-2-1-3-7-19/h1-13H,14-16H2,(H2,24,25,27).
What are the key properties of 1-[2-(2-chlorophenoxy)ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea?
1-[2-(2-chlorophenoxy)ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea has a molecular weight of 429.01 g/mol, XLogP of 6.00, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chlorophenoxy)ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea is sourced from PubChem (CID 100749903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).