1-[[2-(dimethylamino)-6-hydroxy-3,4-dihydro-1H-naphthalen-2-yl]methyl]-3-(1-thiophen-3-ylpropan-2-yl)urea

C21H29N3O2S — CID 137497942

IUPAC1-[[2-(dimethylamino)-6-hydroxy-3,4-dihydro-1H-naphthalen-2-yl]methyl]-3-(1-thiophen-3-ylpropan-2-yl)urea
SMILESCC(Cc1ccsc1)NC(=O)NCC1(N(C)C)CCc2cc(O)ccc2C1
InChIInChI=1S/C21H29N3O2S/c1-15(10-16-7-9-27-13-16)23-20(26)22-14-21(24(2)3)8-6-17-11-19(25)5-4-18(17)12-21/h4-5,7,9,11,13,15,25H,6,8,10,12,14H2,1-3H3,(H2,22,23,26)
InChIKeyDKTSEQQCZCMCFH-UHFFFAOYSA-N
MW387.55 g/mol
LogP3.17
Rot. Bonds6

About 1-[[2-(dimethylamino)-6-hydroxy-3,4-dihydro-1H-naphthalen-2-yl]methyl]-3-(1-thiophen-3-ylpropan-2-yl)urea

1-[[2-(dimethylamino)-6-hydroxy-3,4-dihydro-1H-naphthalen-2-yl]methyl]-3-(1-thiophen-3-ylpropan-2-yl)urea (PubChem CID 137497942) has the molecular formula C21H29N3O2S and a molecular weight of 387.55 g/mol. Its IUPAC name is 1-[[2-(dimethylamino)-6-hydroxy-3,4-dihydro-1H-naphthalen-2-yl]methyl]-3-(1-thiophen-3-ylpropan-2-yl)urea.

Molecular Properties

Compound Name1-[[2-(dimethylamino)-6-hydroxy-3,4-dihydro-1H-naphthalen-2-yl]methyl]-3-(1-thiophen-3-ylpropan-2-yl)urea
PubChem CID137497942
Molecular FormulaC21H29N3O2S
Molecular Weight387.55 g/mol
Exact Mass387.20
IUPAC Name1-[[2-(dimethylamino)-6-hydroxy-3,4-dihydro-1H-naphthalen-2-yl]methyl]-3-(1-thiophen-3-ylpropan-2-yl)urea
SMILESCC(Cc1ccsc1)NC(=O)NCC1(N(C)C)CCc2cc(O)ccc2C1
InChIInChI=1S/C21H29N3O2S/c1-15(10-16-7-9-27-13-16)23-20(26)22-14-21(24(2)3)8-6-17-11-19(25)5-4-18(17)12-21/h4-5,7,9,11,13,15,25H,6,8,10,12,14H2,1-3H3,(H2,22,23,26)
InChIKeyDKTSEQQCZCMCFH-UHFFFAOYSA-N
XLogP3.17
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[2-(dimethylamino)-1,3-dihydroinden-2-yl]methyl]-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea;1-[[2-(dimethylamino)-3,4-dihydro-1H-naphthalen-2-yl]methyl]-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea;1-[[2-(dimethylamino)-5-hydroxy-1,3-dihydroinden-2-yl]methyl]-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea;1-[[2-(dimethylamino)-6-hydroxy-3,4-dihydro-1H-naphthalen-2-yl]methyl]-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea
CID 162227708
1-[[7-(dimethylamino)-3-hydroxy-5,6,8,9-tetrahydrobenzo[7]annulen-7-yl]methyl]-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea;1-[[2-hydroxy-6-(methylamino)-5,7,8,9-tetrahydrobenzo[7]annulen-6-yl]methyl]-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea
CID 160630879
1-[[2-(dimethylamino)-5-methoxy-1,3-dihydroinden-2-yl]methyl]-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea
CID 137497943
1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[(2R)-1-thiophen-3-ylpropan-2-yl]urea
CID 95768876
ethane;1-[(6-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]-3-(1-thiophen-3-ylpropan-2-yl)urea;N-methylmethanamine
CID 142533227
2-hydroxy-3-(1-thiophen-3-ylpropan-2-ylcarbamoylamino)propanoic acid
CID 66165511
1-(1,3-dihydro-2-benzofuran-5-yl)-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea
CID 97157179
1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea
CID 96518518
2-[[2-(1-thiophen-3-ylpropan-2-ylcarbamoylamino)acetyl]amino]acetic acid
CID 61475979
(2S)-2-hydroxy-4-(1-thiophen-3-ylpropan-2-ylcarbamoylamino)butanoic acid
CID 107838978
2-[(1-thiophen-3-ylpropan-2-ylcarbamoylamino)methyl]butanoic acid
CID 65223500
N-(1-thiophen-3-ylpropan-2-yl)morpholine-4-carboxamide
CID 115589977

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(dimethylamino)-6-hydroxy-3,4-dihydro-1H-naphthalen-2-yl]methyl]-3-(1-thiophen-3-ylpropan-2-yl)urea?
The IUPAC name of 1-[[2-(dimethylamino)-6-hydroxy-3,4-dihydro-1H-naphthalen-2-yl]methyl]-3-(1-thiophen-3-ylpropan-2-yl)urea (CID 137497942) is 1-[[2-(dimethylamino)-6-hydroxy-3,4-dihydro-1H-naphthalen-2-yl]methyl]-3-(1-thiophen-3-ylpropan-2-yl)urea.
What is the SMILES notation for 1-[[2-(dimethylamino)-6-hydroxy-3,4-dihydro-1H-naphthalen-2-yl]methyl]-3-(1-thiophen-3-ylpropan-2-yl)urea?
The canonical SMILES for 1-[[2-(dimethylamino)-6-hydroxy-3,4-dihydro-1H-naphthalen-2-yl]methyl]-3-(1-thiophen-3-ylpropan-2-yl)urea is CC(Cc1ccsc1)NC(=O)NCC1(N(C)C)CCc2cc(O)ccc2C1.
What is the InChIKey of 1-[[2-(dimethylamino)-6-hydroxy-3,4-dihydro-1H-naphthalen-2-yl]methyl]-3-(1-thiophen-3-ylpropan-2-yl)urea?
The InChIKey is DKTSEQQCZCMCFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2S/c1-15(10-16-7-9-27-13-16)23-20(26)22-14-21(24(2)3)8-6-17-11-19(25)5-4-18(17)12-21/h4-5,7,9,11,13,15,25H,6,8,10,12,14H2,1-3H3,(H2,22,23,26).
What are the key properties of 1-[[2-(dimethylamino)-6-hydroxy-3,4-dihydro-1H-naphthalen-2-yl]methyl]-3-(1-thiophen-3-ylpropan-2-yl)urea?
1-[[2-(dimethylamino)-6-hydroxy-3,4-dihydro-1H-naphthalen-2-yl]methyl]-3-(1-thiophen-3-ylpropan-2-yl)urea has a molecular weight of 387.55 g/mol, XLogP of 3.17, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(dimethylamino)-6-hydroxy-3,4-dihydro-1H-naphthalen-2-yl]methyl]-3-(1-thiophen-3-ylpropan-2-yl)urea is sourced from PubChem (CID 137497942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).