1-[[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea

C20H23N3O4S — CID 9089522

IUPAC1-[[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
SMILESCOc1ccc(CCNC(=S)NNC(=O)[C@@H]2Cc3ccccc3O2)cc1OC
InChIInChI=1S/C20H23N3O4S/c1-25-16-8-7-13(11-17(16)26-2)9-10-21-20(28)23-22-19(24)18-12-14-5-3-4-6-15(14)27-18/h3-8,11,18H,9-10,12H2,1-2H3,(H,22,24)(H2,21,23,28)/t18-/m0/s1
InChIKeyLGQDITYTMPSRTO-SFHVURJKSA-N
MW401.49 g/mol
LogP1.75
Rot. Bonds6

About 1-[[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea

1-[[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea (PubChem CID 9089522) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is 1-[[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-[[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
PubChem CID9089522
Molecular FormulaC20H23N3O4S
Molecular Weight401.49 g/mol
Exact Mass401.14
IUPAC Name1-[[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
SMILESCOc1ccc(CCNC(=S)NNC(=O)[C@@H]2Cc3ccccc3O2)cc1OC
InChIInChI=1S/C20H23N3O4S/c1-25-16-8-7-13(11-17(16)26-2)9-10-21-20(28)23-22-19(24)18-12-14-5-3-4-6-15(14)27-18/h3-8,11,18H,9-10,12H2,1-2H3,(H,22,24)(H2,21,23,28)/t18-/m0/s1
InChIKeyLGQDITYTMPSRTO-SFHVURJKSA-N
XLogP1.75
TPSA80.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 51.75
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'}

Analyze 1-[[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea with MolForge

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Related Compounds

(2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 9083429
N-[2-(2,5-dimethoxyphenyl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 110698832
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]urea
CID 52521712
1-(2,3-dihydro-1H-inden-2-yl)-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
CID 4983781
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 10546174
N-(3,4-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 17438968
(2R)-N-[2-(4-fluorophenyl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 9081021
methyl 5-[(2,3-dihydro-1-benzofuran-2-carbonylamino)methyl]-2-methoxybenzoate
CID 18089755
(3S)-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 8857035
N-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dihydro-2H-chromene-4-carboxamide
CID 110648760
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-(2-fluorophenyl)propanoylamino]thiourea
CID 9428703
N-[2-(4-sulfamoylphenyl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 18089481

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea?
The IUPAC name of 1-[[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea (CID 9089522) is 1-[[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea.
What is the SMILES notation for 1-[[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea?
The canonical SMILES for 1-[[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea is COc1ccc(CCNC(=S)NNC(=O)[C@@H]2Cc3ccccc3O2)cc1OC.
What is the InChIKey of 1-[[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea?
The InChIKey is LGQDITYTMPSRTO-SFHVURJKSA-N. The full InChI is InChI=1S/C20H23N3O4S/c1-25-16-8-7-13(11-17(16)26-2)9-10-21-20(28)23-22-19(24)18-12-14-5-3-4-6-15(14)27-18/h3-8,11,18H,9-10,12H2,1-2H3,(H,22,24)(H2,21,23,28)/t18-/m0/s1.
What are the key properties of 1-[[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea?
1-[[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea has a molecular weight of 401.49 g/mol, XLogP of 1.75, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea is sourced from PubChem (CID 9089522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).