3-(3,4-dichlorophenyl)-1-(3-methylbutyl)-1-(1-thiophen-2-ylethyl)urea

C18H22Cl2N2OS — CID 4571219

IUPAC3-(3,4-dichlorophenyl)-1-(3-methylbutyl)-1-(1-thiophen-2-ylethyl)urea
SMILESCC(C)CCN(C(=O)Nc1ccc(Cl)c(Cl)c1)C(C)c1cccs1
InChIInChI=1S/C18H22Cl2N2OS/c1-12(2)8-9-22(13(3)17-5-4-10-24-17)18(23)21-14-6-7-15(19)16(20)11-14/h4-7,10-13H,8-9H2,1-3H3,(H,21,23)
InChIKeyGEOMQKRFTSDNOZ-UHFFFAOYSA-N
MW385.36 g/mol
LogP6.70
Rot. Bonds6

About 3-(3,4-dichlorophenyl)-1-(3-methylbutyl)-1-(1-thiophen-2-ylethyl)urea

3-(3,4-dichlorophenyl)-1-(3-methylbutyl)-1-(1-thiophen-2-ylethyl)urea (PubChem CID 4571219) has the molecular formula C18H22Cl2N2OS and a molecular weight of 385.36 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-1-(3-methylbutyl)-1-(1-thiophen-2-ylethyl)urea.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-1-(3-methylbutyl)-1-(1-thiophen-2-ylethyl)urea
PubChem CID4571219
Molecular FormulaC18H22Cl2N2OS
Molecular Weight385.36 g/mol
Exact Mass384.08
IUPAC Name3-(3,4-dichlorophenyl)-1-(3-methylbutyl)-1-(1-thiophen-2-ylethyl)urea
SMILESCC(C)CCN(C(=O)Nc1ccc(Cl)c(Cl)c1)C(C)c1cccs1
InChIInChI=1S/C18H22Cl2N2OS/c1-12(2)8-9-22(13(3)17-5-4-10-24-17)18(23)21-14-6-7-15(19)16(20)11-14/h4-7,10-13H,8-9H2,1-3H3,(H,21,23)
InChIKeyGEOMQKRFTSDNOZ-UHFFFAOYSA-N
XLogP6.70
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.36
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-tert-Butyl-thiophen-3-yl)-3-(2,3-dichloro-phenyl)-urea
CID 44305055
1-(4-Chlorophenyl)-3-(1-thiophen-2-ylpropan-2-yl)urea
CID 3600113
1-(3-Chlorophenyl)-3-(1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl)urea
CID 3639895
3-(3-Methylbutyl)-1-phenyl-3-[1-(thiophen-2-YL)ethyl]urea
CID 4293943
N-(2,5-dichlorophenyl)-N'-(2-thienylmethyl)urea
CID 6469164
N-(4-chlorophenyl)-4-propyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide
CID 2739364
1-(3-Chlorophenyl)-3-[(3-chlorothiophen-2-yl)methyl]urea
CID 2808135
1-(4-Chlorophenyl)-3-[2-(thiophen-2-yl)ethyl]urea
CID 6457397
1-(3-Chlorophenyl)-3-(4-methylphenyl)-3-[(thiophen-2-YL)methyl]urea
CID 16015958
1-(3-Chlorophenyl)-3-(thiophen-2-ylmethyl)urea
CID 858201
1-(4-Chlorophenyl)-3-(thiophen-2-ylmethyl)urea
CID 858202
3-(4-Chlorophenyl)-1,1-bis(thiophen-2-ylmethyl)urea
CID 1163207

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-1-(3-methylbutyl)-1-(1-thiophen-2-ylethyl)urea?
The IUPAC name of 3-(3,4-dichlorophenyl)-1-(3-methylbutyl)-1-(1-thiophen-2-ylethyl)urea (CID 4571219) is 3-(3,4-dichlorophenyl)-1-(3-methylbutyl)-1-(1-thiophen-2-ylethyl)urea.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-1-(3-methylbutyl)-1-(1-thiophen-2-ylethyl)urea?
The canonical SMILES for 3-(3,4-dichlorophenyl)-1-(3-methylbutyl)-1-(1-thiophen-2-ylethyl)urea is CC(C)CCN(C(=O)Nc1ccc(Cl)c(Cl)c1)C(C)c1cccs1.
What is the InChIKey of 3-(3,4-dichlorophenyl)-1-(3-methylbutyl)-1-(1-thiophen-2-ylethyl)urea?
The InChIKey is GEOMQKRFTSDNOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22Cl2N2OS/c1-12(2)8-9-22(13(3)17-5-4-10-24-17)18(23)21-14-6-7-15(19)16(20)11-14/h4-7,10-13H,8-9H2,1-3H3,(H,21,23).
What are the key properties of 3-(3,4-dichlorophenyl)-1-(3-methylbutyl)-1-(1-thiophen-2-ylethyl)urea?
3-(3,4-dichlorophenyl)-1-(3-methylbutyl)-1-(1-thiophen-2-ylethyl)urea has a molecular weight of 385.36 g/mol, XLogP of 6.70, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-1-(3-methylbutyl)-1-(1-thiophen-2-ylethyl)urea is sourced from PubChem (CID 4571219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).