1-[(Z)-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea

C19H28N4O5S — CID 9176141

IUPAC1-[(Z)-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
SMILESCOC[C@@H](C)NC(=S)N/N=C\c1ccc(OCC(=O)N2CCOCC2)c(OC)c1
InChIInChI=1S/C19H28N4O5S/c1-14(12-25-2)21-19(29)22-20-11-15-4-5-16(17(10-15)26-3)28-13-18(24)23-6-8-27-9-7-23/h4-5,10-11,14H,6-9,12-13H2,1-3H3,(H2,21,22,29)/b20-11-/t14-/m1/s1
InChIKeyFKHIQZWRWZBMPQ-LPKQHDGYSA-N
MW424.52 g/mol
LogP0.77
Rot. Bonds9

About 1-[(Z)-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea

1-[(Z)-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea (PubChem CID 9176141) has the molecular formula C19H28N4O5S and a molecular weight of 424.52 g/mol. Its IUPAC name is 1-[(Z)-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea.

Molecular Properties

Compound Name1-[(Z)-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
PubChem CID9176141
Molecular FormulaC19H28N4O5S
Molecular Weight424.52 g/mol
Exact Mass424.18
IUPAC Name1-[(Z)-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
SMILESCOC[C@@H](C)NC(=S)N/N=C\c1ccc(OCC(=O)N2CCOCC2)c(OC)c1
InChIInChI=1S/C19H28N4O5S/c1-14(12-25-2)21-19(29)22-20-11-15-4-5-16(17(10-15)26-3)28-13-18(24)23-6-8-27-9-7-23/h4-5,10-11,14H,6-9,12-13H2,1-3H3,(H2,21,22,29)/b20-11-/t14-/m1/s1
InChIKeyFKHIQZWRWZBMPQ-LPKQHDGYSA-N
XLogP0.77
TPSA93.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

N-[(2R)-butan-2-yl]-N'-[(Z)-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]oxamide
CID 126276741
1-[(Z)-[3-methoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 9176136
2-[2-methoxy-4-[(Z)-[(4-methylphenyl)hydrazinylidene]methyl]phenoxy]-1-morpholin-4-ylethanone
CID 9059552
4-fluoro-N-[(Z)-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]benzamide
CID 9016723
3-methoxy-N-[(Z)-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]benzamide
CID 126023239
1-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
CID 9176173
1-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 9176172
4-iodo-3-methoxy-N-[(E)-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]benzamide
CID 126025224
2-(4-chlorophenoxy)-N-[(Z)-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]acetamide
CID 51641793
N'-[(Z)-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-N-(2-methoxyphenyl)oxamide
CID 126157320
2-(4-tert-butylphenoxy)-N-[(E)-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]acetamide
CID 42992097
1-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
CID 9176133

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea?
The IUPAC name of 1-[(Z)-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea (CID 9176141) is 1-[(Z)-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea.
What is the SMILES notation for 1-[(Z)-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea?
The canonical SMILES for 1-[(Z)-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea is COC[C@@H](C)NC(=S)N/N=C\c1ccc(OCC(=O)N2CCOCC2)c(OC)c1.
What is the InChIKey of 1-[(Z)-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea?
The InChIKey is FKHIQZWRWZBMPQ-LPKQHDGYSA-N. The full InChI is InChI=1S/C19H28N4O5S/c1-14(12-25-2)21-19(29)22-20-11-15-4-5-16(17(10-15)26-3)28-13-18(24)23-6-8-27-9-7-23/h4-5,10-11,14H,6-9,12-13H2,1-3H3,(H2,21,22,29)/b20-11-/t14-/m1/s1.
What are the key properties of 1-[(Z)-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea?
1-[(Z)-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea has a molecular weight of 424.52 g/mol, XLogP of 0.77, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea is sourced from PubChem (CID 9176141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).