1-(3,4-dimethylphenyl)-3-[2-(4,5-dimethylthiophen-3-yl)ethyl]urea

C17H22N2OS — CID 22575158

IUPAC1-(3,4-dimethylphenyl)-3-[2-(4,5-dimethylthiophen-3-yl)ethyl]urea
SMILESCc1ccc(NC(=O)NCCc2csc(C)c2C)cc1C
InChIInChI=1S/C17H22N2OS/c1-11-5-6-16(9-12(11)2)19-17(20)18-8-7-15-10-21-14(4)13(15)3/h5-6,9-10H,7-8H2,1-4H3,(H2,18,19,20)
InChIKeyBFOCIGKAUSFJCX-UHFFFAOYSA-N
MW302.44 g/mol
LogP4.35
Rot. Bonds4

About 1-(3,4-dimethylphenyl)-3-[2-(4,5-dimethylthiophen-3-yl)ethyl]urea

1-(3,4-dimethylphenyl)-3-[2-(4,5-dimethylthiophen-3-yl)ethyl]urea (PubChem CID 22575158) has the molecular formula C17H22N2OS and a molecular weight of 302.44 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-3-[2-(4,5-dimethylthiophen-3-yl)ethyl]urea.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-3-[2-(4,5-dimethylthiophen-3-yl)ethyl]urea
PubChem CID22575158
Molecular FormulaC17H22N2OS
Molecular Weight302.44 g/mol
Exact Mass302.15
IUPAC Name1-(3,4-dimethylphenyl)-3-[2-(4,5-dimethylthiophen-3-yl)ethyl]urea
SMILESCc1ccc(NC(=O)NCCc2csc(C)c2C)cc1C
InChIInChI=1S/C17H22N2OS/c1-11-5-6-16(9-12(11)2)19-17(20)18-8-7-15-10-21-14(4)13(15)3/h5-6,9-10H,7-8H2,1-4H3,(H2,18,19,20)
InChIKeyBFOCIGKAUSFJCX-UHFFFAOYSA-N
XLogP4.35
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(4,5-dimethylthiophen-3-yl)ethyl]-3-(3-methylphenyl)urea
CID 22575169
1-(3,4-dimethylphenyl)-3-[2-(2,4,5-trimethoxyphenyl)ethyl]urea
CID 113217284
1-(2,4-dimethoxyphenyl)-3-[2-(4,5-dimethylthiophen-3-yl)ethyl]urea
CID 22575175
1-(3,4-dimethylphenyl)-3-(2-thiophen-2-ylethyl)urea
CID 4665245
1-(3,4-dimethylphenyl)-3-(2-phenylethyl)urea
CID 6470547
1-(2-chloroethyl)-3-(3,4-dimethylphenyl)urea
CID 10105129
1-[2-(4-bromophenyl)ethyl]-3-(3,4-dimethylphenyl)urea
CID 108894116
1-(3,4-dimethylphenyl)-3-(2-methoxyethyl)urea
CID 47135210
ethyl 2-[2-(4,5-dimethylthiophen-3-yl)ethylcarbamoylamino]acetate
CID 22575181
1-(3-chloro-4-methylphenyl)-3-[2-(2,4,5-trimethoxyphenyl)ethyl]urea
CID 113217307
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxy-3-methylphenyl)urea
CID 60544439
6-[(3,4-dimethylphenyl)carbamoylamino]hexanoic acid
CID 61190966

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-3-[2-(4,5-dimethylthiophen-3-yl)ethyl]urea?
The IUPAC name of 1-(3,4-dimethylphenyl)-3-[2-(4,5-dimethylthiophen-3-yl)ethyl]urea (CID 22575158) is 1-(3,4-dimethylphenyl)-3-[2-(4,5-dimethylthiophen-3-yl)ethyl]urea.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-3-[2-(4,5-dimethylthiophen-3-yl)ethyl]urea?
The canonical SMILES for 1-(3,4-dimethylphenyl)-3-[2-(4,5-dimethylthiophen-3-yl)ethyl]urea is Cc1ccc(NC(=O)NCCc2csc(C)c2C)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-3-[2-(4,5-dimethylthiophen-3-yl)ethyl]urea?
The InChIKey is BFOCIGKAUSFJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2OS/c1-11-5-6-16(9-12(11)2)19-17(20)18-8-7-15-10-21-14(4)13(15)3/h5-6,9-10H,7-8H2,1-4H3,(H2,18,19,20).
What are the key properties of 1-(3,4-dimethylphenyl)-3-[2-(4,5-dimethylthiophen-3-yl)ethyl]urea?
1-(3,4-dimethylphenyl)-3-[2-(4,5-dimethylthiophen-3-yl)ethyl]urea has a molecular weight of 302.44 g/mol, XLogP of 4.35, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-3-[2-(4,5-dimethylthiophen-3-yl)ethyl]urea is sourced from PubChem (CID 22575158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).