1-[[(2S)-2-(1,3-benzodioxol-5-yloxy)propanoyl]amino]-3-(furan-2-ylmethyl)thiourea

C16H17N3O5S — CID 2209446

IUPAC1-[[(2S)-2-(1,3-benzodioxol-5-yloxy)propanoyl]amino]-3-(furan-2-ylmethyl)thiourea
SMILESC[C@H](Oc1ccc2c(c1)OCO2)C(=O)NNC(=S)NCc1ccco1
InChIInChI=1S/C16H17N3O5S/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/h2-7,10H,8-9H2,1H3,(H,18,20)(H2,17,19,25)/t10-/m0/s1
InChIKeyMMFGGNLOQKLQJH-JTQLQIEISA-N
MW363.40 g/mol
LogP1.47
Rot. Bonds5

About 1-[[(2S)-2-(1,3-benzodioxol-5-yloxy)propanoyl]amino]-3-(furan-2-ylmethyl)thiourea

1-[[(2S)-2-(1,3-benzodioxol-5-yloxy)propanoyl]amino]-3-(furan-2-ylmethyl)thiourea (PubChem CID 2209446) has the molecular formula C16H17N3O5S and a molecular weight of 363.40 g/mol. Its IUPAC name is 1-[[(2S)-2-(1,3-benzodioxol-5-yloxy)propanoyl]amino]-3-(furan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[[(2S)-2-(1,3-benzodioxol-5-yloxy)propanoyl]amino]-3-(furan-2-ylmethyl)thiourea
PubChem CID2209446
Molecular FormulaC16H17N3O5S
Molecular Weight363.40 g/mol
Exact Mass363.09
IUPAC Name1-[[(2S)-2-(1,3-benzodioxol-5-yloxy)propanoyl]amino]-3-(furan-2-ylmethyl)thiourea
SMILESC[C@H](Oc1ccc2c(c1)OCO2)C(=O)NNC(=S)NCc1ccco1
InChIInChI=1S/C16H17N3O5S/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/h2-7,10H,8-9H2,1H3,(H,18,20)(H2,17,19,25)/t10-/m0/s1
InChIKeyMMFGGNLOQKLQJH-JTQLQIEISA-N
XLogP1.47
TPSA93.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 51.47
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-fluorophenoxy)propanoyl]amino]-3-(furan-2-ylmethyl)thiourea
CID 8769944
1-[[(2S)-2-(3-bromophenoxy)propanoyl]amino]-3-(furan-2-ylmethyl)thiourea
CID 8770692
1-[[(2R)-2-(1,3-benzodioxol-5-yloxy)propanoyl]amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 2209009
(2S)-2-(1,3-benzodioxol-5-yloxy)-N-[(4-methoxyphenyl)methyl]propanamide
CID 2126779
[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 7780656
(2S)-2-(4-fluorophenoxy)-N-(furan-2-ylmethyl)propanamide
CID 26909573
N-(furan-2-ylmethyl)-2-(3-methoxyphenoxy)propanamide
CID 19203901
N-(furan-2-ylmethyl)-2-[4-(1-hydroxyethyl)phenoxy]propanamide
CID 43503670
(2R)-2-(4-tert-butylphenoxy)-N-(furan-2-ylmethyl)propanamide
CID 973402
N-[1-[2-(1,3-benzodioxol-5-ylmethylcarbamothioyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]acetamide
CID 24637396
N-[2-[[4-[2-(1,3-benzodioxol-5-yloxy)propanoylamino]benzoyl]amino]ethyl]furan-2-carboxamide
CID 121062763

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-2-(1,3-benzodioxol-5-yloxy)propanoyl]amino]-3-(furan-2-ylmethyl)thiourea?
The IUPAC name of 1-[[(2S)-2-(1,3-benzodioxol-5-yloxy)propanoyl]amino]-3-(furan-2-ylmethyl)thiourea (CID 2209446) is 1-[[(2S)-2-(1,3-benzodioxol-5-yloxy)propanoyl]amino]-3-(furan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[[(2S)-2-(1,3-benzodioxol-5-yloxy)propanoyl]amino]-3-(furan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[[(2S)-2-(1,3-benzodioxol-5-yloxy)propanoyl]amino]-3-(furan-2-ylmethyl)thiourea is C[C@H](Oc1ccc2c(c1)OCO2)C(=O)NNC(=S)NCc1ccco1.
What is the InChIKey of 1-[[(2S)-2-(1,3-benzodioxol-5-yloxy)propanoyl]amino]-3-(furan-2-ylmethyl)thiourea?
The InChIKey is MMFGGNLOQKLQJH-JTQLQIEISA-N. The full InChI is InChI=1S/C16H17N3O5S/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/h2-7,10H,8-9H2,1H3,(H,18,20)(H2,17,19,25)/t10-/m0/s1.
What are the key properties of 1-[[(2S)-2-(1,3-benzodioxol-5-yloxy)propanoyl]amino]-3-(furan-2-ylmethyl)thiourea?
1-[[(2S)-2-(1,3-benzodioxol-5-yloxy)propanoyl]amino]-3-(furan-2-ylmethyl)thiourea has a molecular weight of 363.40 g/mol, XLogP of 1.47, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-2-(1,3-benzodioxol-5-yloxy)propanoyl]amino]-3-(furan-2-ylmethyl)thiourea is sourced from PubChem (CID 2209446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).