1-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-3-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea

C18H23N3O2S — CID 94176470

IUPAC1-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-3-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea
SMILESCN(C)[C@H](CNC(=O)N[C@@H]1c2ccccc2C[C@@H]1O)c1ccsc1
InChIInChI=1S/C18H23N3O2S/c1-21(2)15(13-7-8-24-11-13)10-19-18(23)20-17-14-6-4-3-5-12(14)9-16(17)22/h3-8,11,15-17,22H,9-10H2,1-2H3,(H2,19,20,23)/t15-,16+,17-/m1/s1
InChIKeyYDQSJFCMYHYAOF-IXDOHACOSA-N
MW345.47 g/mol
LogP2.31
Rot. Bonds5

About 1-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-3-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea

1-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-3-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea (PubChem CID 94176470) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is 1-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-3-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea.

Molecular Properties

Compound Name1-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-3-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea
PubChem CID94176470
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Name1-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-3-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea
SMILESCN(C)[C@H](CNC(=O)N[C@@H]1c2ccccc2C[C@@H]1O)c1ccsc1
InChIInChI=1S/C18H23N3O2S/c1-21(2)15(13-7-8-24-11-13)10-19-18(23)20-17-14-6-4-3-5-12(14)9-16(17)22/h3-8,11,15-17,22H,9-10H2,1-2H3,(H2,19,20,23)/t15-,16+,17-/m1/s1
InChIKeyYDQSJFCMYHYAOF-IXDOHACOSA-N
XLogP2.31
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(dimethylamino)-2-thiophen-3-ylethyl]-3-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea
CID 51092805
1-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea
CID 110923387
1-[2-(dimethylamino)-2-thiophen-3-ylethyl]-3-(1,2,3,4-tetrahydronaphthalen-2-yl)urea
CID 134307029
1-[2-(diethylamino)propyl]-3-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)urea
CID 110895956
1-(1-benzylpiperidin-4-yl)-3-[2-(dimethylamino)-2-thiophen-3-ylethyl]urea
CID 47024260
N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-1,3-dihydroisoindole-2-carboxamide;hydrochloride
CID 134307213
1-(1-acetylpiperidin-4-yl)-3-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]urea
CID 95161216
1-(1-acetylpiperidin-4-yl)-3-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]urea
CID 95161217
1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(2-methyl-3-thiophen-2-ylpropyl)urea
CID 111507828
1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(4-hydroxy-2-phenylbutyl)urea
CID 111455877
1-(2-chlorophenyl)-3-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]urea
CID 51896387
1-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-(3-methylbutyl)urea
CID 110894408

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-3-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea?
The IUPAC name of 1-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-3-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea (CID 94176470) is 1-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-3-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea.
What is the SMILES notation for 1-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-3-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea?
The canonical SMILES for 1-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-3-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea is CN(C)[C@H](CNC(=O)N[C@@H]1c2ccccc2C[C@@H]1O)c1ccsc1.
What is the InChIKey of 1-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-3-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea?
The InChIKey is YDQSJFCMYHYAOF-IXDOHACOSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-21(2)15(13-7-8-24-11-13)10-19-18(23)20-17-14-6-4-3-5-12(14)9-16(17)22/h3-8,11,15-17,22H,9-10H2,1-2H3,(H2,19,20,23)/t15-,16+,17-/m1/s1.
What are the key properties of 1-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-3-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea?
1-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-3-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea has a molecular weight of 345.47 g/mol, XLogP of 2.31, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-3-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea is sourced from PubChem (CID 94176470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).