1-[(5-benzoylthiophen-2-yl)methyl]-3-propan-2-ylurea

C16H18N2O2S — CID 90613156

IUPAC1-[(5-benzoylthiophen-2-yl)methyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NCc1ccc(C(=O)c2ccccc2)s1
InChIInChI=1S/C16H18N2O2S/c1-11(2)18-16(20)17-10-13-8-9-14(21-13)15(19)12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3,(H2,17,18,20)
InChIKeyLEDKKYKESBJXQT-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.19
Rot. Bonds5

About 1-[(5-benzoylthiophen-2-yl)methyl]-3-propan-2-ylurea

1-[(5-benzoylthiophen-2-yl)methyl]-3-propan-2-ylurea (PubChem CID 90613156) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is 1-[(5-benzoylthiophen-2-yl)methyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[(5-benzoylthiophen-2-yl)methyl]-3-propan-2-ylurea
PubChem CID90613156
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name1-[(5-benzoylthiophen-2-yl)methyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NCc1ccc(C(=O)c2ccccc2)s1
InChIInChI=1S/C16H18N2O2S/c1-11(2)18-16(20)17-10-13-8-9-14(21-13)15(19)12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3,(H2,17,18,20)
InChIKeyLEDKKYKESBJXQT-UHFFFAOYSA-N
XLogP3.19
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl N-[(5-benzoylthiophen-2-yl)methyl]carbamate
CID 90612849
1-[(5-benzoylthiophen-2-yl)methyl]-3-cyclopropylurea
CID 90613154
N-[(5-benzoylthiophen-2-yl)methyl]-3,4-dimethylbenzamide
CID 90612882
1-[(5-benzoylthiophen-2-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 90613181
N-[(5-benzoylthiophen-2-yl)methyl]-2-(4-methoxyphenyl)acetamide
CID 90612901
N'-[(5-benzoylthiophen-2-yl)methyl]-N-(oxolan-2-ylmethyl)oxamide
CID 90613141
N-[(5-acetylthiophen-2-yl)methyl]benzamide
CID 102052136
2-(5-benzoylthiophen-2-yl)acetic acid
CID 3751763
N-[(5-benzoylthiophen-2-yl)methyl]-4-oxochromene-2-carboxamide
CID 90612940
N-[(5-benzoylthiophen-2-yl)methyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 90612947
[5-[(2S)-1-hydroxypropan-2-yl]thiophen-2-yl]-phenylmethanone
CID 151984178
(E)-N-[(5-benzoylthiophen-2-yl)methyl]-3-(4-methylsulfanylphenyl)prop-2-enamide
CID 121132013

Frequently Asked Questions

What is the IUPAC name of 1-[(5-benzoylthiophen-2-yl)methyl]-3-propan-2-ylurea?
The IUPAC name of 1-[(5-benzoylthiophen-2-yl)methyl]-3-propan-2-ylurea (CID 90613156) is 1-[(5-benzoylthiophen-2-yl)methyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[(5-benzoylthiophen-2-yl)methyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[(5-benzoylthiophen-2-yl)methyl]-3-propan-2-ylurea is CC(C)NC(=O)NCc1ccc(C(=O)c2ccccc2)s1.
What is the InChIKey of 1-[(5-benzoylthiophen-2-yl)methyl]-3-propan-2-ylurea?
The InChIKey is LEDKKYKESBJXQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-11(2)18-16(20)17-10-13-8-9-14(21-13)15(19)12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3,(H2,17,18,20).
What are the key properties of 1-[(5-benzoylthiophen-2-yl)methyl]-3-propan-2-ylurea?
1-[(5-benzoylthiophen-2-yl)methyl]-3-propan-2-ylurea has a molecular weight of 302.40 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-benzoylthiophen-2-yl)methyl]-3-propan-2-ylurea is sourced from PubChem (CID 90613156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).