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

C16H16Cl2N2OS — CID 8615071

IUPAC1-[2-(2,4-dichlorophenyl)ethyl]-3-(3-methoxyphenyl)thiourea
SMILESCOc1cccc(NC(=S)NCCc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C16H16Cl2N2OS/c1-21-14-4-2-3-13(10-14)20-16(22)19-8-7-11-5-6-12(17)9-15(11)18/h2-6,9-10H,7-8H2,1H3,(H2,19,20,22)
InChIKeyKTDFAKMFISQQMN-UHFFFAOYSA-N
MW355.29 g/mol
LogP4.53
Rot. Bonds5

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

1-[2-(2,4-dichlorophenyl)ethyl]-3-(3-methoxyphenyl)thiourea (PubChem CID 8615071) has the molecular formula C16H16Cl2N2OS and a molecular weight of 355.29 g/mol. Its IUPAC name is 1-[2-(2,4-dichlorophenyl)ethyl]-3-(3-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[2-(2,4-dichlorophenyl)ethyl]-3-(3-methoxyphenyl)thiourea
PubChem CID8615071
Molecular FormulaC16H16Cl2N2OS
Molecular Weight355.29 g/mol
Exact Mass354.04
IUPAC Name1-[2-(2,4-dichlorophenyl)ethyl]-3-(3-methoxyphenyl)thiourea
SMILESCOc1cccc(NC(=S)NCCc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C16H16Cl2N2OS/c1-21-14-4-2-3-13(10-14)20-16(22)19-8-7-11-5-6-12(17)9-15(11)18/h2-6,9-10H,7-8H2,1H3,(H2,19,20,22)
InChIKeyKTDFAKMFISQQMN-UHFFFAOYSA-N
XLogP4.53
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.29
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[3-(2-chlorophenyl)propyl]-3-(3-methoxyphenyl)thiourea
CID 100671376
1-[2-(2,4-dichlorophenyl)ethyl]-3-(4-methoxyphenyl)urea
CID 108991031
1-[3-(4-chloropyrazol-1-yl)propyl]-3-(3-methoxyphenyl)thiourea
CID 17284015
N-[2-(2,4-dichlorophenyl)ethyl]-2-(3-methoxyphenoxy)acetamide
CID 112977363
N-[3-[2-(2,4-dichlorophenyl)ethylcarbamoylamino]phenyl]acetamide
CID 108991040
4-[2-(2,4-dichlorophenyl)ethylcarbamothioylamino]benzamide
CID 18416499
1-(3-methoxyphenyl)-3-pentylthiourea
CID 8619704
1-[(2,4-dichlorophenoxy)methyl]-3-(3-methoxyphenyl)urea
CID 108880965
1-(3-methoxyphenyl)-3-nonylthiourea
CID 19651092
N-[2-(2,4-dichlorophenyl)ethyl]-3-[2-(3-methoxyphenyl)ethylamino]propanamide
CID 109025643
1-(3-methoxyphenyl)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]thiourea
CID 3596467
1-[2-(cyclohexen-1-yl)ethyl]-3-(3-methoxyphenyl)thiourea
CID 2140693

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-dichlorophenyl)ethyl]-3-(3-methoxyphenyl)thiourea?
The IUPAC name of 1-[2-(2,4-dichlorophenyl)ethyl]-3-(3-methoxyphenyl)thiourea (CID 8615071) is 1-[2-(2,4-dichlorophenyl)ethyl]-3-(3-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[2-(2,4-dichlorophenyl)ethyl]-3-(3-methoxyphenyl)thiourea?
The canonical SMILES for 1-[2-(2,4-dichlorophenyl)ethyl]-3-(3-methoxyphenyl)thiourea is COc1cccc(NC(=S)NCCc2ccc(Cl)cc2Cl)c1.
What is the InChIKey of 1-[2-(2,4-dichlorophenyl)ethyl]-3-(3-methoxyphenyl)thiourea?
The InChIKey is KTDFAKMFISQQMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2N2OS/c1-21-14-4-2-3-13(10-14)20-16(22)19-8-7-11-5-6-12(17)9-15(11)18/h2-6,9-10H,7-8H2,1H3,(H2,19,20,22).
What are the key properties of 1-[2-(2,4-dichlorophenyl)ethyl]-3-(3-methoxyphenyl)thiourea?
1-[2-(2,4-dichlorophenyl)ethyl]-3-(3-methoxyphenyl)thiourea has a molecular weight of 355.29 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-dichlorophenyl)ethyl]-3-(3-methoxyphenyl)thiourea is sourced from PubChem (CID 8615071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).