1-[[(2R)-2-(1,3-benzodioxol-5-yloxy)propanoyl]amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea

C16H21N3O5S — CID 2209009

IUPAC1-[[(2R)-2-(1,3-benzodioxol-5-yloxy)propanoyl]amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESC[C@@H](Oc1ccc2c(c1)OCO2)C(=O)NNC(=S)NC[C@@H]1CCCO1
InChIInChI=1S/C16H21N3O5S/c1-10(24-11-4-5-13-14(7-11)23-9-22-13)15(20)18-19-16(25)17-8-12-3-2-6-21-12/h4-5,7,10,12H,2-3,6,8-9H2,1H3,(H,18,20)(H2,17,19,25)/t10-,12+/m1/s1
InChIKeyRYVKYXGWBLGYFA-PWSUYJOCSA-N
MW367.43 g/mol
LogP0.86
Rot. Bonds5

About 1-[[(2R)-2-(1,3-benzodioxol-5-yloxy)propanoyl]amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea

1-[[(2R)-2-(1,3-benzodioxol-5-yloxy)propanoyl]amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea (PubChem CID 2209009) has the molecular formula C16H21N3O5S and a molecular weight of 367.43 g/mol. Its IUPAC name is 1-[[(2R)-2-(1,3-benzodioxol-5-yloxy)propanoyl]amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[[(2R)-2-(1,3-benzodioxol-5-yloxy)propanoyl]amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
PubChem CID2209009
Molecular FormulaC16H21N3O5S
Molecular Weight367.43 g/mol
Exact Mass367.12
IUPAC Name1-[[(2R)-2-(1,3-benzodioxol-5-yloxy)propanoyl]amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESC[C@@H](Oc1ccc2c(c1)OCO2)C(=O)NNC(=S)NC[C@@H]1CCCO1
InChIInChI=1S/C16H21N3O5S/c1-10(24-11-4-5-13-14(7-11)23-9-22-13)15(20)18-19-16(25)17-8-12-3-2-6-21-12/h4-5,7,10,12H,2-3,6,8-9H2,1H3,(H,18,20)(H2,17,19,25)/t10-,12+/m1/s1
InChIKeyRYVKYXGWBLGYFA-PWSUYJOCSA-N
XLogP0.86
TPSA90.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 50.86
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-[[(2R)-2-(1,3-benzodioxol-5-yloxy)propanoyl]amino]-3-ethylthiourea
CID 40654746
1-[[(2S)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8769566
1-[[(2R)-oxolan-2-yl]methyl]-3-[[(2S)-2-[4-(2-phenylpropan-2-yl)phenoxy]propanoyl]amino]thiourea
CID 42561445
1-[[(2R)-2-(2,4-difluorophenoxy)propanoyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 2204781
1-[[(2S)-2-(2,3-dimethylphenoxy)propanoyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8767532
1-[[(2S)-2-(1,3-benzodioxol-5-yloxy)propanoyl]amino]-3-(furan-2-ylmethyl)thiourea
CID 2209446
(2R)-2-(4-methylphenoxy)-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 837819
(2S)-2-(4-methoxyphenoxy)-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 925185
(2R)-2-(4-chloro-3-methylphenoxy)-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 7394619
1-(1,3-benzodioxol-5-yl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8619202
(2R)-2-(4-tert-butylphenoxy)-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 1301403
1-[[2-(4-methoxyphenyl)acetyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 40666280

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R)-2-(1,3-benzodioxol-5-yloxy)propanoyl]amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-[[(2R)-2-(1,3-benzodioxol-5-yloxy)propanoyl]amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea (CID 2209009) is 1-[[(2R)-2-(1,3-benzodioxol-5-yloxy)propanoyl]amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-[[(2R)-2-(1,3-benzodioxol-5-yloxy)propanoyl]amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-[[(2R)-2-(1,3-benzodioxol-5-yloxy)propanoyl]amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea is C[C@@H](Oc1ccc2c(c1)OCO2)C(=O)NNC(=S)NC[C@@H]1CCCO1.
What is the InChIKey of 1-[[(2R)-2-(1,3-benzodioxol-5-yloxy)propanoyl]amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The InChIKey is RYVKYXGWBLGYFA-PWSUYJOCSA-N. The full InChI is InChI=1S/C16H21N3O5S/c1-10(24-11-4-5-13-14(7-11)23-9-22-13)15(20)18-19-16(25)17-8-12-3-2-6-21-12/h4-5,7,10,12H,2-3,6,8-9H2,1H3,(H,18,20)(H2,17,19,25)/t10-,12+/m1/s1.
What are the key properties of 1-[[(2R)-2-(1,3-benzodioxol-5-yloxy)propanoyl]amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
1-[[(2R)-2-(1,3-benzodioxol-5-yloxy)propanoyl]amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea has a molecular weight of 367.43 g/mol, XLogP of 0.86, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R)-2-(1,3-benzodioxol-5-yloxy)propanoyl]amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 2209009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).