1-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea

C19H27N3O3S2 — CID 11945831

IUPAC1-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea
SMILESC[C@@H]1[C@H](C)CCC[C@H]1NC(=S)NNC(=O)CSc1ccc2c(c1)OCCO2
InChIInChI=1S/C19H27N3O3S2/c1-12-4-3-5-15(13(12)2)20-19(26)22-21-18(23)11-27-14-6-7-16-17(10-14)25-9-8-24-16/h6-7,10,12-13,15H,3-5,8-9,11H2,1-2H3,(H,21,23)(H2,20,22,26)/t12-,13-,15-/m1/s1
InChIKeyOQTMHMQWPGWOET-UMVBOHGHSA-N
MW409.58 g/mol
LogP2.87
Rot. Bonds4

About 1-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea

1-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea (PubChem CID 11945831) has the molecular formula C19H27N3O3S2 and a molecular weight of 409.58 g/mol. Its IUPAC name is 1-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea.

Molecular Properties

Compound Name1-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea
PubChem CID11945831
Molecular FormulaC19H27N3O3S2
Molecular Weight409.58 g/mol
Exact Mass409.15
IUPAC Name1-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea
SMILESC[C@@H]1[C@H](C)CCC[C@H]1NC(=S)NNC(=O)CSc1ccc2c(c1)OCCO2
InChIInChI=1S/C19H27N3O3S2/c1-12-4-3-5-15(13(12)2)20-19(26)22-21-18(23)11-27-14-6-7-16-17(10-14)25-9-8-24-16/h6-7,10,12-13,15H,3-5,8-9,11H2,1-2H3,(H,21,23)(H2,20,22,26)/t12-,13-,15-/m1/s1
InChIKeyOQTMHMQWPGWOET-UMVBOHGHSA-N
XLogP2.87
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.58
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[(2-phenylsulfanylacetyl)amino]thiourea
CID 11945802
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 2606722
1-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea
CID 8730613
1-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
CID 9477506
1-[[2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetyl]amino]-3-[(1S,2R,3S)-2,3-dimethylcyclohexyl]thiourea
CID 11937385
N-(2,3-dimethylcyclohexyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 25162668
1-[[2-(3,4-dichlorophenyl)acetyl]amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea
CID 11946229
1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-[(2-naphthalen-2-ylacetyl)amino]thiourea
CID 11945979
2-[2-[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]carbamothioyl]hydrazinyl]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 11945937
1-[[2-(2,3-dihydro-1H-inden-5-yl)acetyl]amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea
CID 11930415
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-fluorophenyl)sulfanylacetamide
CID 7284425
1-[[2-(4-chlorophenyl)acetyl]amino]-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea
CID 11946243

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea?
The IUPAC name of 1-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea (CID 11945831) is 1-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea.
What is the SMILES notation for 1-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea?
The canonical SMILES for 1-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)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)CSc1ccc2c(c1)OCCO2.
What is the InChIKey of 1-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea?
The InChIKey is OQTMHMQWPGWOET-UMVBOHGHSA-N. The full InChI is InChI=1S/C19H27N3O3S2/c1-12-4-3-5-15(13(12)2)20-19(26)22-21-18(23)11-27-14-6-7-16-17(10-14)25-9-8-24-16/h6-7,10,12-13,15H,3-5,8-9,11H2,1-2H3,(H,21,23)(H2,20,22,26)/t12-,13-,15-/m1/s1.
What are the key properties of 1-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea?
1-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea has a molecular weight of 409.58 g/mol, XLogP of 2.87, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea is sourced from PubChem (CID 11945831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).