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

C18H20Cl2N2S2 — CID 100598919

IUPAC1-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-3-(2,4-dimethylphenyl)thiourea
SMILESCc1ccc(NC(=S)NCCSCc2ccc(Cl)c(Cl)c2)c(C)c1
InChIInChI=1S/C18H20Cl2N2S2/c1-12-3-6-17(13(2)9-12)22-18(23)21-7-8-24-11-14-4-5-15(19)16(20)10-14/h3-6,9-10H,7-8,11H2,1-2H3,(H2,21,22,23)
InChIKeyPFKKOTIKWAHCJP-UHFFFAOYSA-N
MW399.41 g/mol
LogP5.83
Rot. Bonds6

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

1-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-3-(2,4-dimethylphenyl)thiourea (PubChem CID 100598919) has the molecular formula C18H20Cl2N2S2 and a molecular weight of 399.41 g/mol. Its IUPAC name is 1-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-3-(2,4-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-3-(2,4-dimethylphenyl)thiourea
PubChem CID100598919
Molecular FormulaC18H20Cl2N2S2
Molecular Weight399.41 g/mol
Exact Mass398.04
IUPAC Name1-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-3-(2,4-dimethylphenyl)thiourea
SMILESCc1ccc(NC(=S)NCCSCc2ccc(Cl)c(Cl)c2)c(C)c1
InChIInChI=1S/C18H20Cl2N2S2/c1-12-3-6-17(13(2)9-12)22-18(23)21-7-8-24-11-14-4-5-15(19)16(20)10-14/h3-6,9-10H,7-8,11H2,1-2H3,(H2,21,22,23)
InChIKeyPFKKOTIKWAHCJP-UHFFFAOYSA-N
XLogP5.83
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.41
LogP ≤ 55.83
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-(4-bromo-3-methylphenyl)-3-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]thiourea
CID 100599298
1-(2-chloro-4-methylphenyl)-3-[(3,4-dichlorophenyl)methyl]thiourea
CID 3696385
1-(4-bromo-3-chlorophenyl)-3-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]thiourea
CID 100599457
1-[(2-chlorophenyl)methyl]-3-(2,4-dimethylphenyl)thiourea
CID 799681
2-[(3,4-dichlorophenyl)methylsulfanyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 92680272
1-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100599441
1-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100599339
1-(2-benzylsulfanylethyl)-3-(2-chloro-3-methylphenyl)thiourea
CID 100569489
1-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-(2,4-difluorophenyl)thiourea
CID 100588677
N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-4-[(4-methylphenyl)sulfanylmethyl]benzamide
CID 126414923
1-[(3,4-dichlorophenyl)methyl]-3-[(4-methylphenyl)methyl]thiourea
CID 19649413
1-[(3,4-dichlorophenyl)methyl]-3-(2,5-dimethylphenyl)-1-methylthiourea
CID 8683450

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-3-(2,4-dimethylphenyl)thiourea?
The IUPAC name of 1-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-3-(2,4-dimethylphenyl)thiourea (CID 100598919) is 1-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-3-(2,4-dimethylphenyl)thiourea.
What is the SMILES notation for 1-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-3-(2,4-dimethylphenyl)thiourea?
The canonical SMILES for 1-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-3-(2,4-dimethylphenyl)thiourea is Cc1ccc(NC(=S)NCCSCc2ccc(Cl)c(Cl)c2)c(C)c1.
What is the InChIKey of 1-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-3-(2,4-dimethylphenyl)thiourea?
The InChIKey is PFKKOTIKWAHCJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2N2S2/c1-12-3-6-17(13(2)9-12)22-18(23)21-7-8-24-11-14-4-5-15(19)16(20)10-14/h3-6,9-10H,7-8,11H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-3-(2,4-dimethylphenyl)thiourea?
1-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-3-(2,4-dimethylphenyl)thiourea has a molecular weight of 399.41 g/mol, XLogP of 5.83, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-3-(2,4-dimethylphenyl)thiourea is sourced from PubChem (CID 100598919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).