1-[[2-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]acetyl]amino]-3-phenylthiourea

C21H26N4O3S — CID 1124392

IUPAC1-[[2-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]acetyl]amino]-3-phenylthiourea
SMILESCOc1ccc(CC(=O)NNC(=S)Nc2ccccc2)cc1CN1CCOCC1
InChIInChI=1S/C21H26N4O3S/c1-27-19-8-7-16(13-17(19)15-25-9-11-28-12-10-25)14-20(26)23-24-21(29)22-18-5-3-2-4-6-18/h2-8,13H,9-12,14-15H2,1H3,(H,23,26)(H2,22,24,29)
InChIKeyHEXZSOGGYGDCKB-UHFFFAOYSA-N
MW414.53 g/mol
LogP2.09
Rot. Bonds6

About 1-[[2-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]acetyl]amino]-3-phenylthiourea

1-[[2-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]acetyl]amino]-3-phenylthiourea (PubChem CID 1124392) has the molecular formula C21H26N4O3S and a molecular weight of 414.53 g/mol. Its IUPAC name is 1-[[2-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]acetyl]amino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[[2-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]acetyl]amino]-3-phenylthiourea
PubChem CID1124392
Molecular FormulaC21H26N4O3S
Molecular Weight414.53 g/mol
Exact Mass414.17
IUPAC Name1-[[2-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]acetyl]amino]-3-phenylthiourea
SMILESCOc1ccc(CC(=O)NNC(=S)Nc2ccccc2)cc1CN1CCOCC1
InChIInChI=1S/C21H26N4O3S/c1-27-19-8-7-16(13-17(19)15-25-9-11-28-12-10-25)14-20(26)23-24-21(29)22-18-5-3-2-4-6-18/h2-8,13H,9-12,14-15H2,1H3,(H,23,26)(H2,22,24,29)
InChIKeyHEXZSOGGYGDCKB-UHFFFAOYSA-N
XLogP2.09
TPSA74.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 52.09
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'}

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Related Compounds

O-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methyl]hydroxylamine
CID 117384193
1-(3-chloro-4-methoxyphenyl)-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]thiourea
CID 100749481
N-[(E)-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methylideneamino]-2-phenylacetamide
CID 171985779
1-(3-chlorophenyl)-3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]thiourea
CID 9298340
2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-N-phenylacetamide
CID 30735955
1-(4-methoxyphenyl)-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]thiourea
CID 8599945
2-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]-2-oxoacetic acid
CID 117447646
2-(3,4-dimethoxyphenyl)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]acetamide
CID 55815087
2-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methylamino]-1-phenylethanol;dihydrochloride
CID 17216101
N-[[4-methoxy-3-(1,4-oxazepan-4-ylmethyl)phenyl]methyl]ethanamine
CID 62986419
4-[3-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]propyl]morpholine
CID 170870160
2-methoxy-5-(morpholin-4-ylmethyl)benzoic acid
CID 46785387

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]acetyl]amino]-3-phenylthiourea?
The IUPAC name of 1-[[2-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]acetyl]amino]-3-phenylthiourea (CID 1124392) is 1-[[2-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]acetyl]amino]-3-phenylthiourea.
What is the SMILES notation for 1-[[2-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]acetyl]amino]-3-phenylthiourea?
The canonical SMILES for 1-[[2-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]acetyl]amino]-3-phenylthiourea is COc1ccc(CC(=O)NNC(=S)Nc2ccccc2)cc1CN1CCOCC1.
What is the InChIKey of 1-[[2-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]acetyl]amino]-3-phenylthiourea?
The InChIKey is HEXZSOGGYGDCKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3S/c1-27-19-8-7-16(13-17(19)15-25-9-11-28-12-10-25)14-20(26)23-24-21(29)22-18-5-3-2-4-6-18/h2-8,13H,9-12,14-15H2,1H3,(H,23,26)(H2,22,24,29).
What are the key properties of 1-[[2-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]acetyl]amino]-3-phenylthiourea?
1-[[2-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]acetyl]amino]-3-phenylthiourea has a molecular weight of 414.53 g/mol, XLogP of 2.09, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]acetyl]amino]-3-phenylthiourea is sourced from PubChem (CID 1124392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).