1-[[(2S)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea

C19H23N3O5S — CID 8769566

IUPAC1-[[(2S)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESCc1cc(=O)oc2cc(O[C@@H](C)C(=O)NNC(=S)NC[C@H]3CCCO3)ccc12
InChIInChI=1S/C19H23N3O5S/c1-11-8-17(23)27-16-9-13(5-6-15(11)16)26-12(2)18(24)21-22-19(28)20-10-14-4-3-7-25-14/h5-6,8-9,12,14H,3-4,7,10H2,1-2H3,(H,21,24)(H2,20,22,28)/t12-,14+/m0/s1
InChIKeyRJTDATIQQJOAQR-GXTWGEPZSA-N
MW405.48 g/mol
LogP1.54
Rot. Bonds5

About 1-[[(2S)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea

1-[[(2S)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea (PubChem CID 8769566) has the molecular formula C19H23N3O5S and a molecular weight of 405.48 g/mol. Its IUPAC name is 1-[[(2S)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[[(2S)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
PubChem CID8769566
Molecular FormulaC19H23N3O5S
Molecular Weight405.48 g/mol
Exact Mass405.14
IUPAC Name1-[[(2S)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESCc1cc(=O)oc2cc(O[C@@H](C)C(=O)NNC(=S)NC[C@H]3CCCO3)ccc12
InChIInChI=1S/C19H23N3O5S/c1-11-8-17(23)27-16-9-13(5-6-15(11)16)26-12(2)18(24)21-22-19(28)20-10-14-4-3-7-25-14/h5-6,8-9,12,14H,3-4,7,10H2,1-2H3,(H,21,24)(H2,20,22,28)/t12-,14+/m0/s1
InChIKeyRJTDATIQQJOAQR-GXTWGEPZSA-N
XLogP1.54
TPSA101.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'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-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 2209009
1-[[(2S)-2-(2,3-dimethylphenoxy)propanoyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8767532
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
(2R)-2-(4-methylphenoxy)-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 837819
(2R)-2-(4-chloro-3-methylphenoxy)-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 7394619
1-[2-(1,3-benzodioxol-5-yloxy)propanoylamino]-3-(4-methyl-2-oxochromen-7-yl)thiourea
CID 2955514
1-(4-methyl-2-oxochromen-7-yl)-3-[[(2R)-2-(4-phenylphenoxy)propanoyl]amino]thiourea
CID 2206819
(2S)-2-(4-methoxyphenoxy)-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 925185
(2R)-N-tert-butyl-2-(4-methyl-2-oxochromen-7-yl)oxypropanamide
CID 734864
(2S)-N-carbamoyl-2-(4-methyl-2-oxochromen-7-yl)oxypropanamide
CID 2108923
(2R)-3-methyl-2-[[(2S)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]butanoic acid
CID 928635

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-[[(2S)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea (CID 8769566) is 1-[[(2S)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-[[(2S)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-[[(2S)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea is Cc1cc(=O)oc2cc(O[C@@H](C)C(=O)NNC(=S)NC[C@H]3CCCO3)ccc12.
What is the InChIKey of 1-[[(2S)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The InChIKey is RJTDATIQQJOAQR-GXTWGEPZSA-N. The full InChI is InChI=1S/C19H23N3O5S/c1-11-8-17(23)27-16-9-13(5-6-15(11)16)26-12(2)18(24)21-22-19(28)20-10-14-4-3-7-25-14/h5-6,8-9,12,14H,3-4,7,10H2,1-2H3,(H,21,24)(H2,20,22,28)/t12-,14+/m0/s1.
What are the key properties of 1-[[(2S)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
1-[[(2S)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea has a molecular weight of 405.48 g/mol, XLogP of 1.54, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 8769566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).