[(E)-[(3S,4S)-4-(4-hydroxy-2H-chromen-3-yl)-3-(morpholin-4-ylmethyl)-4-phenylbutan-2-ylidene]amino]thiourea

C25H30N4O3S — CID 98389458

IUPAC[(E)-[(3S,4S)-4-(4-hydroxy-2H-chromen-3-yl)-3-(morpholin-4-ylmethyl)-4-phenylbutan-2-ylidene]amino]thiourea
SMILESC/C(=N\NC(N)=S)[C@H](CN1CCOCC1)[C@H](C1=C(O)c2ccccc2OC1)c1ccccc1
InChIInChI=1S/C25H30N4O3S/c1-17(27-28-25(26)33)20(15-29-11-13-31-14-12-29)23(18-7-3-2-4-8-18)21-16-32-22-10-6-5-9-19(22)24(21)30/h2-10,20,23,30H,11-16H2,1H3,(H3,26,28,33)/b27-17+/t20-,23+/m0/s1
InChIKeyQSKCLVDZQVNOJR-BWYYGQEYSA-N
MW466.61 g/mol
LogP3.29
Rot. Bonds7

About [(E)-[(3S,4S)-4-(4-hydroxy-2H-chromen-3-yl)-3-(morpholin-4-ylmethyl)-4-phenylbutan-2-ylidene]amino]thiourea

[(E)-[(3S,4S)-4-(4-hydroxy-2H-chromen-3-yl)-3-(morpholin-4-ylmethyl)-4-phenylbutan-2-ylidene]amino]thiourea (PubChem CID 98389458) has the molecular formula C25H30N4O3S and a molecular weight of 466.61 g/mol. Its IUPAC name is [(E)-[(3S,4S)-4-(4-hydroxy-2H-chromen-3-yl)-3-(morpholin-4-ylmethyl)-4-phenylbutan-2-ylidene]amino]thiourea.

Molecular Properties

Compound Name[(E)-[(3S,4S)-4-(4-hydroxy-2H-chromen-3-yl)-3-(morpholin-4-ylmethyl)-4-phenylbutan-2-ylidene]amino]thiourea
PubChem CID98389458
Molecular FormulaC25H30N4O3S
Molecular Weight466.61 g/mol
Exact Mass466.20
IUPAC Name[(E)-[(3S,4S)-4-(4-hydroxy-2H-chromen-3-yl)-3-(morpholin-4-ylmethyl)-4-phenylbutan-2-ylidene]amino]thiourea
SMILESC/C(=N\NC(N)=S)[C@H](CN1CCOCC1)[C@H](C1=C(O)c2ccccc2OC1)c1ccccc1
InChIInChI=1S/C25H30N4O3S/c1-17(27-28-25(26)33)20(15-29-11-13-31-14-12-29)23(18-7-3-2-4-8-18)21-16-32-22-10-6-5-9-19(22)24(21)30/h2-10,20,23,30H,11-16H2,1H3,(H3,26,28,33)/b27-17+/t20-,23+/m0/s1
InChIKeyQSKCLVDZQVNOJR-BWYYGQEYSA-N
XLogP3.29
TPSA92.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.61
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

[(E)-[4-(4-hydroxy-2-oxochromen-3-yl)-3-(morpholin-4-ylmethyl)-4-phenylbutan-2-ylidene]amino]urea
CID 54712303
[(E)-[4-(4-hydroxy-2-oxochromen-3-yl)-4-phenyl-3-(piperidin-1-ylmethyl)butan-2-ylidene]amino]urea
CID 54707723
[(E)-1,1-diphenylpropan-2-ylideneamino]thiourea
CID 54785271
(1-morpholin-4-ylpropan-2-ylideneamino)thiourea
CID 154266598
N-[(E)-[4-(4-hydroxy-2-oxochromen-3-yl)-3-(morpholin-4-ylmethyl)-4-phenylbutan-2-ylidene]amino]-4-methylbenzenesulfonamide;hydrochloride
CID 54712272
(1R)-2-morpholin-4-yl-1-phenylethanamine
CID 6927910
4-[(2S)-2-phenylpropyl]morpholine
CID 757569
1-(2,5-dimethylphenyl)-3-[(1R)-2-morpholin-4-yl-1-phenylethyl]thiourea
CID 8564086
1-(2,5-dimethylphenyl)-3-[(1S)-2-morpholin-4-yl-1-phenylethyl]thiourea
CID 8564089
[(1S)-2-morpholin-4-yl-1-phenylethyl]carbamic acid
CID 68931667
(2S)-1-[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-3-morpholin-4-ylpropan-2-ol
CID 95322239
(2R)-1-[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-3-morpholin-4-ylpropan-2-ol
CID 95322241

Frequently Asked Questions

What is the IUPAC name of [(E)-[(3S,4S)-4-(4-hydroxy-2H-chromen-3-yl)-3-(morpholin-4-ylmethyl)-4-phenylbutan-2-ylidene]amino]thiourea?
The IUPAC name of [(E)-[(3S,4S)-4-(4-hydroxy-2H-chromen-3-yl)-3-(morpholin-4-ylmethyl)-4-phenylbutan-2-ylidene]amino]thiourea (CID 98389458) is [(E)-[(3S,4S)-4-(4-hydroxy-2H-chromen-3-yl)-3-(morpholin-4-ylmethyl)-4-phenylbutan-2-ylidene]amino]thiourea.
What is the SMILES notation for [(E)-[(3S,4S)-4-(4-hydroxy-2H-chromen-3-yl)-3-(morpholin-4-ylmethyl)-4-phenylbutan-2-ylidene]amino]thiourea?
The canonical SMILES for [(E)-[(3S,4S)-4-(4-hydroxy-2H-chromen-3-yl)-3-(morpholin-4-ylmethyl)-4-phenylbutan-2-ylidene]amino]thiourea is C/C(=N\NC(N)=S)[C@H](CN1CCOCC1)[C@H](C1=C(O)c2ccccc2OC1)c1ccccc1.
What is the InChIKey of [(E)-[(3S,4S)-4-(4-hydroxy-2H-chromen-3-yl)-3-(morpholin-4-ylmethyl)-4-phenylbutan-2-ylidene]amino]thiourea?
The InChIKey is QSKCLVDZQVNOJR-BWYYGQEYSA-N. The full InChI is InChI=1S/C25H30N4O3S/c1-17(27-28-25(26)33)20(15-29-11-13-31-14-12-29)23(18-7-3-2-4-8-18)21-16-32-22-10-6-5-9-19(22)24(21)30/h2-10,20,23,30H,11-16H2,1H3,(H3,26,28,33)/b27-17+/t20-,23+/m0/s1.
What are the key properties of [(E)-[(3S,4S)-4-(4-hydroxy-2H-chromen-3-yl)-3-(morpholin-4-ylmethyl)-4-phenylbutan-2-ylidene]amino]thiourea?
[(E)-[(3S,4S)-4-(4-hydroxy-2H-chromen-3-yl)-3-(morpholin-4-ylmethyl)-4-phenylbutan-2-ylidene]amino]thiourea has a molecular weight of 466.61 g/mol, XLogP of 3.29, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[(3S,4S)-4-(4-hydroxy-2H-chromen-3-yl)-3-(morpholin-4-ylmethyl)-4-phenylbutan-2-ylidene]amino]thiourea is sourced from PubChem (CID 98389458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).