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

C13H18Cl2N2OS — CID 3639215

IUPAC1-[2-(2,4-dichlorophenyl)ethyl]-3-(1-methoxypropan-2-yl)thiourea
SMILESCOCC(C)NC(=S)NCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H18Cl2N2OS/c1-9(8-18-2)17-13(19)16-6-5-10-3-4-11(14)7-12(10)15/h3-4,7,9H,5-6,8H2,1-2H3,(H2,16,17,19)
InChIKeyLKSAYGICQRLOOE-UHFFFAOYSA-N
MW321.27 g/mol
LogP3.03
Rot. Bonds6

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

1-[2-(2,4-dichlorophenyl)ethyl]-3-(1-methoxypropan-2-yl)thiourea (PubChem CID 3639215) has the molecular formula C13H18Cl2N2OS and a molecular weight of 321.27 g/mol. Its IUPAC name is 1-[2-(2,4-dichlorophenyl)ethyl]-3-(1-methoxypropan-2-yl)thiourea.

Molecular Properties

Compound Name1-[2-(2,4-dichlorophenyl)ethyl]-3-(1-methoxypropan-2-yl)thiourea
PubChem CID3639215
Molecular FormulaC13H18Cl2N2OS
Molecular Weight321.27 g/mol
Exact Mass320.05
IUPAC Name1-[2-(2,4-dichlorophenyl)ethyl]-3-(1-methoxypropan-2-yl)thiourea
SMILESCOCC(C)NC(=S)NCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H18Cl2N2OS/c1-9(8-18-2)17-13(19)16-6-5-10-3-4-11(14)7-12(10)15/h3-4,7,9H,5-6,8H2,1-2H3,(H2,16,17,19)
InChIKeyLKSAYGICQRLOOE-UHFFFAOYSA-N
XLogP3.03
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.27
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-dichlorophenyl)ethyl]-3-(1-methoxypropan-2-yl)thiourea?
The IUPAC name of 1-[2-(2,4-dichlorophenyl)ethyl]-3-(1-methoxypropan-2-yl)thiourea (CID 3639215) is 1-[2-(2,4-dichlorophenyl)ethyl]-3-(1-methoxypropan-2-yl)thiourea.
What is the SMILES notation for 1-[2-(2,4-dichlorophenyl)ethyl]-3-(1-methoxypropan-2-yl)thiourea?
The canonical SMILES for 1-[2-(2,4-dichlorophenyl)ethyl]-3-(1-methoxypropan-2-yl)thiourea is COCC(C)NC(=S)NCCc1ccc(Cl)cc1Cl.
What is the InChIKey of 1-[2-(2,4-dichlorophenyl)ethyl]-3-(1-methoxypropan-2-yl)thiourea?
The InChIKey is LKSAYGICQRLOOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2N2OS/c1-9(8-18-2)17-13(19)16-6-5-10-3-4-11(14)7-12(10)15/h3-4,7,9H,5-6,8H2,1-2H3,(H2,16,17,19).
What are the key properties of 1-[2-(2,4-dichlorophenyl)ethyl]-3-(1-methoxypropan-2-yl)thiourea?
1-[2-(2,4-dichlorophenyl)ethyl]-3-(1-methoxypropan-2-yl)thiourea has a molecular weight of 321.27 g/mol, XLogP of 3.03, 6 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-(1-methoxypropan-2-yl)thiourea is sourced from PubChem (CID 3639215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).