1-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-(4-phenylbutan-2-yl)urea

C18H24N2OS — CID 16573326

IUPAC1-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-(4-phenylbutan-2-yl)urea
SMILESCc1ccsc1CN(C)C(=O)NC(C)CCc1ccccc1
InChIInChI=1S/C18H24N2OS/c1-14-11-12-22-17(14)13-20(3)18(21)19-15(2)9-10-16-7-5-4-6-8-16/h4-8,11-12,15H,9-10,13H2,1-3H3,(H,19,21)
InChIKeyGHPMRDPYHUDNLE-UHFFFAOYSA-N
MW316.47 g/mol
LogP4.22
Rot. Bonds6

About 1-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-(4-phenylbutan-2-yl)urea

1-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-(4-phenylbutan-2-yl)urea (PubChem CID 16573326) has the molecular formula C18H24N2OS and a molecular weight of 316.47 g/mol. Its IUPAC name is 1-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-(4-phenylbutan-2-yl)urea.

Molecular Properties

Compound Name1-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-(4-phenylbutan-2-yl)urea
PubChem CID16573326
Molecular FormulaC18H24N2OS
Molecular Weight316.47 g/mol
Exact Mass316.16
IUPAC Name1-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-(4-phenylbutan-2-yl)urea
SMILESCc1ccsc1CN(C)C(=O)NC(C)CCc1ccccc1
InChIInChI=1S/C18H24N2OS/c1-14-11-12-22-17(14)13-20(3)18(21)19-15(2)9-10-16-7-5-4-6-8-16/h4-8,11-12,15H,9-10,13H2,1-3H3,(H,19,21)
InChIKeyGHPMRDPYHUDNLE-UHFFFAOYSA-N
XLogP4.22
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[(2R)-1-pyrazol-1-ylpropan-2-yl]urea
CID 94101998
1,3-dimethyl-1-[(3-methylthiophen-2-yl)methyl]urea
CID 115169307
3-methyl-2-[methyl-[(3-methylthiophen-2-yl)methyl]carbamoyl]butanoic acid
CID 115186262
3-cyclopropyl-1-methyl-1-[(3-methylthiophen-2-yl)methyl]urea
CID 47127701
4-amino-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-4-phenylbutanamide
CID 63324337
N,2-dimethyl-3-(methylamino)-N-[(3-methylthiophen-2-yl)methyl]propanamide
CID 79201552
N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 6933208
3-[(3-methoxyphenyl)methyl]-1-methyl-1-[(3-methylthiophen-2-yl)methyl]urea
CID 27517905
3-amino-N,2-dimethyl-N-[(3-methylthiophen-2-yl)methyl]propanamide
CID 62668717
3-chloro-N,2-dimethyl-N-[(3-methylthiophen-2-yl)methyl]propanamide
CID 62729258
1-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[(1-phenylpyrazol-4-yl)methyl]urea
CID 16608962
[1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-methylthiophene-2-carboxylate
CID 46619711

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-(4-phenylbutan-2-yl)urea?
The IUPAC name of 1-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-(4-phenylbutan-2-yl)urea (CID 16573326) is 1-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-(4-phenylbutan-2-yl)urea.
What is the SMILES notation for 1-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-(4-phenylbutan-2-yl)urea?
The canonical SMILES for 1-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-(4-phenylbutan-2-yl)urea is Cc1ccsc1CN(C)C(=O)NC(C)CCc1ccccc1.
What is the InChIKey of 1-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-(4-phenylbutan-2-yl)urea?
The InChIKey is GHPMRDPYHUDNLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2OS/c1-14-11-12-22-17(14)13-20(3)18(21)19-15(2)9-10-16-7-5-4-6-8-16/h4-8,11-12,15H,9-10,13H2,1-3H3,(H,19,21).
What are the key properties of 1-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-(4-phenylbutan-2-yl)urea?
1-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-(4-phenylbutan-2-yl)urea has a molecular weight of 316.47 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-(4-phenylbutan-2-yl)urea is sourced from PubChem (CID 16573326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).