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

C23H23ClN2S3 — CID 100587130

IUPAC1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
SMILESS=C(NCCSCc1ccccc1Cl)Nc1ccc(CSc2ccccc2)cc1
InChIInChI=1S/C23H23ClN2S3/c24-22-9-5-4-6-19(22)17-28-15-14-25-23(27)26-20-12-10-18(11-13-20)16-29-21-7-2-1-3-8-21/h1-13H,14-17H2,(H2,25,26,27)
InChIKeyQBWCGPUWWRNYTL-UHFFFAOYSA-N
MW459.11 g/mol
LogP6.85
Rot. Bonds9

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

1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea (PubChem CID 100587130) has the molecular formula C23H23ClN2S3 and a molecular weight of 459.11 g/mol. Its IUPAC name is 1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
PubChem CID100587130
Molecular FormulaC23H23ClN2S3
Molecular Weight459.11 g/mol
Exact Mass458.07
IUPAC Name1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
SMILESS=C(NCCSCc1ccccc1Cl)Nc1ccc(CSc2ccccc2)cc1
InChIInChI=1S/C23H23ClN2S3/c24-22-9-5-4-6-19(22)17-28-15-14-25-23(27)26-20-12-10-18(11-13-20)16-29-21-7-2-1-3-8-21/h1-13H,14-17H2,(H2,25,26,27)
InChIKeyQBWCGPUWWRNYTL-UHFFFAOYSA-N
XLogP6.85
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.11
LogP ≤ 56.85
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-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100599339
1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-[4-(cyanomethyl)phenyl]thiourea
CID 100587084
1-(4-bromo-3-chlorophenyl)-3-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]thiourea
CID 100587203
1-[2-(2-chlorophenoxy)ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100749903
1-phenyl-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 1316504
1-(3-naphthalen-1-ylpropyl)-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100757178
1-(4-anilinophenyl)-3-(2-benzylsulfanylethyl)thiourea
CID 100569550
1-[(2-fluorophenyl)methyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100763294
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-(4-methoxyphenyl)ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100591769
1-(2-benzylsulfanylethyl)-3-(4-phenoxyphenyl)thiourea
CID 100569536

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea?
The IUPAC name of 1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea (CID 100587130) is 1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea.
What is the SMILES notation for 1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea?
The canonical SMILES for 1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea is S=C(NCCSCc1ccccc1Cl)Nc1ccc(CSc2ccccc2)cc1.
What is the InChIKey of 1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea?
The InChIKey is QBWCGPUWWRNYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2S3/c24-22-9-5-4-6-19(22)17-28-15-14-25-23(27)26-20-12-10-18(11-13-20)16-29-21-7-2-1-3-8-21/h1-13H,14-17H2,(H2,25,26,27).
What are the key properties of 1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea?
1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea has a molecular weight of 459.11 g/mol, XLogP of 6.85, 9 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-(phenylsulfanylmethyl)phenyl]thiourea is sourced from PubChem (CID 100587130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).