1-[[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea

C20H29N3O2S — CID 11946358

IUPAC1-[[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea
SMILESC[C@@H]1[C@H](C)CCC[C@H]1NC(=S)NNC(=O)COc1ccc2c(c1)CCC2
InChIInChI=1S/C20H29N3O2S/c1-13-5-3-8-18(14(13)2)21-20(26)23-22-19(24)12-25-17-10-9-15-6-4-7-16(15)11-17/h9-11,13-14,18H,3-8,12H2,1-2H3,(H,22,24)(H2,21,23,26)/t13-,14-,18-/m1/s1
InChIKeyORETWBIUZSWZLR-HBUWYVDXSA-N
MW375.54 g/mol
LogP2.87
Rot. Bonds4

About 1-[[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea

1-[[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea (PubChem CID 11946358) has the molecular formula C20H29N3O2S and a molecular weight of 375.54 g/mol. Its IUPAC name is 1-[[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea.

Molecular Properties

Compound Name1-[[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea
PubChem CID11946358
Molecular FormulaC20H29N3O2S
Molecular Weight375.54 g/mol
Exact Mass375.20
IUPAC Name1-[[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea
SMILESC[C@@H]1[C@H](C)CCC[C@H]1NC(=S)NNC(=O)COc1ccc2c(c1)CCC2
InChIInChI=1S/C20H29N3O2S/c1-13-5-3-8-18(14(13)2)21-20(26)23-22-19(24)12-25-17-10-9-15-6-4-7-16(15)11-17/h9-11,13-14,18H,3-8,12H2,1-2H3,(H,22,24)(H2,21,23,26)/t13-,14-,18-/m1/s1
InChIKeyORETWBIUZSWZLR-HBUWYVDXSA-N
XLogP2.87
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.54
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[[2-(2,3-dihydro-1H-inden-5-yl)acetyl]amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea
CID 11930415
1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[[2-(4-methoxyphenoxy)acetyl]amino]thiourea
CID 11946451
1-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-[[2-(4-ethoxyphenoxy)acetyl]amino]thiourea
CID 11946390
1-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-[[2-(3-methylphenoxy)acetyl]amino]thiourea
CID 11946465
1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-3-[[2-(4-ethylphenoxy)acetyl]amino]thiourea
CID 11945791
1-[[2-(3-chlorophenoxy)acetyl]amino]-3-[(1S,2R,3S)-2,3-dimethylcyclohexyl]thiourea
CID 11945960
1-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[[2-(3-ethylphenoxy)acetyl]amino]thiourea
CID 11946434
1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[[2-(4-methoxyphenyl)acetyl]amino]thiourea
CID 11946203
1-[[2-(2-chlorophenoxy)acetyl]amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea
CID 11946461
1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-[(2-naphthalen-2-ylacetyl)amino]thiourea
CID 11945979
2-(4-chloro-3-methylphenoxy)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]acetamide
CID 11916036
1-[[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea
CID 9158031

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea?
The IUPAC name of 1-[[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea (CID 11946358) is 1-[[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea.
What is the SMILES notation for 1-[[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea?
The canonical SMILES for 1-[[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea is C[C@@H]1[C@H](C)CCC[C@H]1NC(=S)NNC(=O)COc1ccc2c(c1)CCC2.
What is the InChIKey of 1-[[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea?
The InChIKey is ORETWBIUZSWZLR-HBUWYVDXSA-N. The full InChI is InChI=1S/C20H29N3O2S/c1-13-5-3-8-18(14(13)2)21-20(26)23-22-19(24)12-25-17-10-9-15-6-4-7-16(15)11-17/h9-11,13-14,18H,3-8,12H2,1-2H3,(H,22,24)(H2,21,23,26)/t13-,14-,18-/m1/s1.
What are the key properties of 1-[[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea?
1-[[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea has a molecular weight of 375.54 g/mol, XLogP of 2.87, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea is sourced from PubChem (CID 11946358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).