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

C19H22Cl2N2OS2 — CID 100598612

IUPAC1-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-3-(4-propan-2-yloxyphenyl)thiourea
SMILESCC(C)Oc1ccc(NC(=S)NCCSCc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C19H22Cl2N2OS2/c1-13(2)24-17-7-5-16(6-8-17)23-19(25)22-9-10-26-12-14-3-4-15(20)11-18(14)21/h3-8,11,13H,9-10,12H2,1-2H3,(H2,22,23,25)
InChIKeyWALVHCPLJCPLCF-UHFFFAOYSA-N
MW429.44 g/mol
LogP6.00
Rot. Bonds8

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

1-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-3-(4-propan-2-yloxyphenyl)thiourea (PubChem CID 100598612) has the molecular formula C19H22Cl2N2OS2 and a molecular weight of 429.44 g/mol. Its IUPAC name is 1-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-3-(4-propan-2-yloxyphenyl)thiourea.

Molecular Properties

Compound Name1-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-3-(4-propan-2-yloxyphenyl)thiourea
PubChem CID100598612
Molecular FormulaC19H22Cl2N2OS2
Molecular Weight429.44 g/mol
Exact Mass428.06
IUPAC Name1-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-3-(4-propan-2-yloxyphenyl)thiourea
SMILESCC(C)Oc1ccc(NC(=S)NCCSCc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C19H22Cl2N2OS2/c1-13(2)24-17-7-5-16(6-8-17)23-19(25)22-9-10-26-12-14-3-4-15(20)11-18(14)21/h3-8,11,13H,9-10,12H2,1-2H3,(H2,22,23,25)
InChIKeyWALVHCPLJCPLCF-UHFFFAOYSA-N
XLogP6.00
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.44
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

N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-4-propan-2-yloxybenzamide
CID 9180021
1-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-3-pyridin-4-ylthiourea
CID 100598831
1-[(2-chlorophenyl)methyl]-3-(4-propan-2-yloxyphenyl)thiourea
CID 100606891
1-(3-chloro-4-fluorophenyl)-3-[3-(4-propan-2-yloxyphenyl)propyl]thiourea
CID 100681637
(2S)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(4-methoxyphenyl)sulfanylpropanamide
CID 99957408
2-(4-chloro-3-methylphenoxy)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]butanamide
CID 132673957
2-(4-chlorophenoxy)-N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]acetamide
CID 2290637
3-[(4-propan-2-yloxyphenyl)carbamothioylamino]propanoic acid
CID 3008622
1-(2,5-dichlorophenyl)-3-(4-propan-2-yloxyphenyl)urea
CID 108992164
N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(4-ethylphenyl)acetamide
CID 100554672
1-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-3-(4-ethoxyphenyl)thiourea
CID 100696465
1-(4-bromo-3-chlorophenyl)-3-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]thiourea
CID 100587203

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-3-(4-propan-2-yloxyphenyl)thiourea?
The IUPAC name of 1-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-3-(4-propan-2-yloxyphenyl)thiourea (CID 100598612) is 1-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-3-(4-propan-2-yloxyphenyl)thiourea.
What is the SMILES notation for 1-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-3-(4-propan-2-yloxyphenyl)thiourea?
The canonical SMILES for 1-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-3-(4-propan-2-yloxyphenyl)thiourea is CC(C)Oc1ccc(NC(=S)NCCSCc2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of 1-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-3-(4-propan-2-yloxyphenyl)thiourea?
The InChIKey is WALVHCPLJCPLCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22Cl2N2OS2/c1-13(2)24-17-7-5-16(6-8-17)23-19(25)22-9-10-26-12-14-3-4-15(20)11-18(14)21/h3-8,11,13H,9-10,12H2,1-2H3,(H2,22,23,25).
What are the key properties of 1-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-3-(4-propan-2-yloxyphenyl)thiourea?
1-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-3-(4-propan-2-yloxyphenyl)thiourea has a molecular weight of 429.44 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-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-3-(4-propan-2-yloxyphenyl)thiourea is sourced from PubChem (CID 100598612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).