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

C15H21N3O4S2 — CID 9477506

IUPAC1-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
SMILESCOC[C@@H](C)NC(=S)NNC(=O)CSc1ccc2c(c1)OCCO2
InChIInChI=1S/C15H21N3O4S2/c1-10(8-20-2)16-15(23)18-17-14(19)9-24-11-3-4-12-13(7-11)22-6-5-21-12/h3-4,7,10H,5-6,8-9H2,1-2H3,(H,17,19)(H2,16,18,23)/t10-/m1/s1
InChIKeyMCLKRKJVRWDLQL-SNVBAGLBSA-N
MW371.48 g/mol
LogP1.08
Rot. Bonds6

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

1-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea (PubChem CID 9477506) has the molecular formula C15H21N3O4S2 and a molecular weight of 371.48 g/mol. Its IUPAC name is 1-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea.

Molecular Properties

Compound Name1-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
PubChem CID9477506
Molecular FormulaC15H21N3O4S2
Molecular Weight371.48 g/mol
Exact Mass371.10
IUPAC Name1-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
SMILESCOC[C@@H](C)NC(=S)NNC(=O)CSc1ccc2c(c1)OCCO2
InChIInChI=1S/C15H21N3O4S2/c1-10(8-20-2)16-15(23)18-17-14(19)9-24-11-3-4-12-13(7-11)22-6-5-21-12/h3-4,7,10H,5-6,8-9H2,1-2H3,(H,17,19)(H2,16,18,23)/t10-/m1/s1
InChIKeyMCLKRKJVRWDLQL-SNVBAGLBSA-N
XLogP1.08
TPSA80.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
CID 9477452
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide
CID 29433713
2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(1-methoxypropan-2-yl)acetamide
CID 60684179
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(1-methoxypropan-2-yl)acetamide
CID 51223853
1-[(2S)-1-methoxypropan-2-yl]-3-[[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]amino]thiourea
CID 9367595
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-pentan-3-ylacetamide
CID 7457789
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(1-naphthalen-2-ylethyl)acetamide
CID 42988814
1-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea
CID 11945831
1-[3-(3,4-dimethylphenyl)sulfanylpropanoylamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
CID 8637676
1-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 9477702
N'-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]benzohydrazide
CID 2606684
N-[(2S)-1-aminopropan-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide;hydrochloride
CID 120505796

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea?
The IUPAC name of 1-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea (CID 9477506) is 1-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea.
What is the SMILES notation for 1-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea?
The canonical SMILES for 1-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea is COC[C@@H](C)NC(=S)NNC(=O)CSc1ccc2c(c1)OCCO2.
What is the InChIKey of 1-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea?
The InChIKey is MCLKRKJVRWDLQL-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H21N3O4S2/c1-10(8-20-2)16-15(23)18-17-14(19)9-24-11-3-4-12-13(7-11)22-6-5-21-12/h3-4,7,10H,5-6,8-9H2,1-2H3,(H,17,19)(H2,16,18,23)/t10-/m1/s1.
What are the key properties of 1-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea?
1-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea has a molecular weight of 371.48 g/mol, XLogP of 1.08, 6 rotatable bonds, 3 hydrogen bond donors, and 6 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-[(2R)-1-methoxypropan-2-yl]thiourea is sourced from PubChem (CID 9477506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).