1-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea

C23H22Cl2N2S3 — CID 100599339

IUPAC1-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
SMILESS=C(NCCSCc1ccc(Cl)c(Cl)c1)Nc1ccc(CSc2ccccc2)cc1
InChIInChI=1S/C23H22Cl2N2S3/c24-21-11-8-18(14-22(21)25)15-29-13-12-26-23(28)27-19-9-6-17(7-10-19)16-30-20-4-2-1-3-5-20/h1-11,14H,12-13,15-16H2,(H2,26,27,28)
InChIKeyOVVFCZPJPNIOKP-UHFFFAOYSA-N
MW493.55 g/mol
LogP7.51
Rot. Bonds9

About 1-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea

1-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea (PubChem CID 100599339) has the molecular formula C23H22Cl2N2S3 and a molecular weight of 493.55 g/mol. Its IUPAC name is 1-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
PubChem CID100599339
Molecular FormulaC23H22Cl2N2S3
Molecular Weight493.55 g/mol
Exact Mass492.03
IUPAC Name1-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
SMILESS=C(NCCSCc1ccc(Cl)c(Cl)c1)Nc1ccc(CSc2ccccc2)cc1
InChIInChI=1S/C23H22Cl2N2S3/c24-21-11-8-18(14-22(21)25)15-29-13-12-26-23(28)27-19-9-6-17(7-10-19)16-30-20-4-2-1-3-5-20/h1-11,14H,12-13,15-16H2,(H2,26,27,28)
InChIKeyOVVFCZPJPNIOKP-UHFFFAOYSA-N
XLogP7.51
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.55
LogP ≤ 57.51
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-chlorophenyl)methylsulfanyl]ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100587130
1-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100599441
1-(4-bromo-3-chlorophenyl)-3-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]thiourea
CID 100599457
1-(4-bromo-3-methylphenyl)-3-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]thiourea
CID 100599298
1-phenyl-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 1316504
1-(4-anilinophenyl)-3-(2-benzylsulfanylethyl)thiourea
CID 100569550
1-[2-(2-chlorophenoxy)ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100749903
1-(2-benzylsulfanylethyl)-3-(3,4-dichlorophenyl)urea
CID 100569621
1-(2-benzylsulfanylethyl)-3-(4-phenoxyphenyl)thiourea
CID 100569536
1-(4-bromo-3-chlorophenyl)-3-(2-phenylsulfanylethyl)thiourea
CID 100584397
1-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-3-(2,4-dimethylphenyl)thiourea
CID 100598919
N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-[(4-methylphenyl)sulfanylmethyl]benzamide
CID 126414923

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea?
The IUPAC name of 1-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea (CID 100599339) is 1-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea.
What is the SMILES notation for 1-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea?
The canonical SMILES for 1-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea is S=C(NCCSCc1ccc(Cl)c(Cl)c1)Nc1ccc(CSc2ccccc2)cc1.
What is the InChIKey of 1-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea?
The InChIKey is OVVFCZPJPNIOKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N2S3/c24-21-11-8-18(14-22(21)25)15-29-13-12-26-23(28)27-19-9-6-17(7-10-19)16-30-20-4-2-1-3-5-20/h1-11,14H,12-13,15-16H2,(H2,26,27,28).
What are the key properties of 1-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea?
1-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea has a molecular weight of 493.55 g/mol, XLogP of 7.51, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea is sourced from PubChem (CID 100599339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).