1-[[5-[(4-methoxyphenoxy)methyl]furan-2-carbonyl]amino]-3-(oxolan-2-ylmethyl)thiourea

C19H23N3O5S — CID 3461291

IUPAC1-[[5-[(4-methoxyphenoxy)methyl]furan-2-carbonyl]amino]-3-(oxolan-2-ylmethyl)thiourea
SMILESCOc1ccc(OCc2ccc(C(=O)NNC(=S)NCC3CCCO3)o2)cc1
InChIInChI=1S/C19H23N3O5S/c1-24-13-4-6-14(7-5-13)26-12-16-8-9-17(27-16)18(23)21-22-19(28)20-11-15-3-2-10-25-15/h4-9,15H,2-3,10-12H2,1H3,(H,21,23)(H2,20,22,28)
InChIKeyCYZDOSCIEHHMMW-UHFFFAOYSA-N
MW405.48 g/mol
LogP2.16
Rot. Bonds7

About 1-[[5-[(4-methoxyphenoxy)methyl]furan-2-carbonyl]amino]-3-(oxolan-2-ylmethyl)thiourea

1-[[5-[(4-methoxyphenoxy)methyl]furan-2-carbonyl]amino]-3-(oxolan-2-ylmethyl)thiourea (PubChem CID 3461291) has the molecular formula C19H23N3O5S and a molecular weight of 405.48 g/mol. Its IUPAC name is 1-[[5-[(4-methoxyphenoxy)methyl]furan-2-carbonyl]amino]-3-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[[5-[(4-methoxyphenoxy)methyl]furan-2-carbonyl]amino]-3-(oxolan-2-ylmethyl)thiourea
PubChem CID3461291
Molecular FormulaC19H23N3O5S
Molecular Weight405.48 g/mol
Exact Mass405.14
IUPAC Name1-[[5-[(4-methoxyphenoxy)methyl]furan-2-carbonyl]amino]-3-(oxolan-2-ylmethyl)thiourea
SMILESCOc1ccc(OCc2ccc(C(=O)NNC(=S)NCC3CCCO3)o2)cc1
InChIInChI=1S/C19H23N3O5S/c1-24-13-4-6-14(7-5-13)26-12-16-8-9-17(27-16)18(23)21-22-19(28)20-11-15-3-2-10-25-15/h4-9,15H,2-3,10-12H2,1H3,(H,21,23)(H2,20,22,28)
InChIKeyCYZDOSCIEHHMMW-UHFFFAOYSA-N
XLogP2.16
TPSA93.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 52.16
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-[[(2S)-oxolan-2-yl]methyl]-3-[[5-[(4-propylphenoxy)methyl]furan-2-carbonyl]amino]thiourea
CID 40654999
1-[[5-[(4-chlorophenoxy)methyl]furan-2-carbonyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 51391408
1-[[2-(4-methoxyphenyl)acetyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 40666280
5-[(4-ethoxyphenoxy)methyl]-N-[[(2R)-oxolan-2-yl]methyl]furan-2-carboxamide
CID 756937
N-(oxolan-2-ylmethyl)-5-(phenoxymethyl)furan-2-carboxamide
CID 24980461
4-methoxy-N-[[(2S)-oxolan-2-yl]methylcarbamothioyl]benzamide
CID 806255
1-[[2-(3-methoxyphenyl)acetyl]amino]-3-(oxolan-2-ylmethyl)thiourea
CID 24637215
5-[(3-chlorophenoxy)methyl]-N-(oxolan-2-ylmethyl)furan-2-carboxamide
CID 5039250
4-N-[(4-methoxyphenyl)methyl]-1-N-(oxolan-2-ylmethyl)benzene-1,4-dicarboxamide
CID 109045580
1-[[4-(methylsulfanylmethyl)benzoyl]amino]-3-(oxolan-2-ylmethyl)thiourea
CID 24637230
3-(4-methoxyphenoxy)-N-(oxolan-2-ylmethyl)propanamide
CID 17034638
methyl N-(oxolan-2-ylmethylcarbamothioylamino)carbamate
CID 17373236

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[(4-methoxyphenoxy)methyl]furan-2-carbonyl]amino]-3-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 1-[[5-[(4-methoxyphenoxy)methyl]furan-2-carbonyl]amino]-3-(oxolan-2-ylmethyl)thiourea (CID 3461291) is 1-[[5-[(4-methoxyphenoxy)methyl]furan-2-carbonyl]amino]-3-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[[5-[(4-methoxyphenoxy)methyl]furan-2-carbonyl]amino]-3-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[[5-[(4-methoxyphenoxy)methyl]furan-2-carbonyl]amino]-3-(oxolan-2-ylmethyl)thiourea is COc1ccc(OCc2ccc(C(=O)NNC(=S)NCC3CCCO3)o2)cc1.
What is the InChIKey of 1-[[5-[(4-methoxyphenoxy)methyl]furan-2-carbonyl]amino]-3-(oxolan-2-ylmethyl)thiourea?
The InChIKey is CYZDOSCIEHHMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O5S/c1-24-13-4-6-14(7-5-13)26-12-16-8-9-17(27-16)18(23)21-22-19(28)20-11-15-3-2-10-25-15/h4-9,15H,2-3,10-12H2,1H3,(H,21,23)(H2,20,22,28).
What are the key properties of 1-[[5-[(4-methoxyphenoxy)methyl]furan-2-carbonyl]amino]-3-(oxolan-2-ylmethyl)thiourea?
1-[[5-[(4-methoxyphenoxy)methyl]furan-2-carbonyl]amino]-3-(oxolan-2-ylmethyl)thiourea has a molecular weight of 405.48 g/mol, XLogP of 2.16, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[(4-methoxyphenoxy)methyl]furan-2-carbonyl]amino]-3-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 3461291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).