1-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea

C18H28N4O3S — CID 9411591

IUPAC1-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea
SMILESCOc1ccc(/C(C)=N\NC(=S)NCCCN2CCOCC2)cc1OC
InChIInChI=1S/C18H28N4O3S/c1-14(15-5-6-16(23-2)17(13-15)24-3)20-21-18(26)19-7-4-8-22-9-11-25-12-10-22/h5-6,13H,4,7-12H2,1-3H3,(H2,19,21,26)/b20-14-
InChIKeyNEVNNBDHRAROAY-ZHZULCJRSA-N
MW380.51 g/mol
LogP1.61
Rot. Bonds8

About 1-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea

1-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea (PubChem CID 9411591) has the molecular formula C18H28N4O3S and a molecular weight of 380.51 g/mol. Its IUPAC name is 1-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea.

Molecular Properties

Compound Name1-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea
PubChem CID9411591
Molecular FormulaC18H28N4O3S
Molecular Weight380.51 g/mol
Exact Mass380.19
IUPAC Name1-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea
SMILESCOc1ccc(/C(C)=N\NC(=S)NCCCN2CCOCC2)cc1OC
InChIInChI=1S/C18H28N4O3S/c1-14(15-5-6-16(23-2)17(13-15)24-3)20-21-18(26)19-7-4-8-22-9-11-25-12-10-22/h5-6,13H,4,7-12H2,1-3H3,(H2,19,21,26)/b20-14-
InChIKeyNEVNNBDHRAROAY-ZHZULCJRSA-N
XLogP1.61
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

1-[(Z)-1-[4-(dimethylamino)phenyl]ethylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea
CID 9257800
1-(3-morpholin-4-ylpropyl)-3-[(Z)-1-(4-piperidin-1-ylphenyl)ethylideneamino]thiourea
CID 9257772
1-(2-morpholin-4-ylethyl)-3-[(Z)-1-phenylethylideneamino]thiourea
CID 7934135
1-(3-morpholin-4-ylpropyl)-3-[(Z)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethylideneamino]thiourea
CID 29169323
1-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea
CID 9147403
1-[(3,4-dimethoxyphenyl)methyl]-3-(2-morpholin-4-ylethyl)thiourea
CID 2400156
1-[(Z)-1-(2-chloro-4-fluorophenyl)ethylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea
CID 8826452
1-[(Z)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea
CID 9411675
1-(3-morpholin-4-ylpropyl)-3-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 9411247
1-[(Z)-1-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]ethylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
CID 6382816
1-(3-chloro-4-methoxyphenyl)-3-(3-morpholin-4-ylpropyl)thiourea
CID 8618840
1-benzyl-3-[1-(3,4-dimethoxyphenyl)ethylideneamino]thiourea
CID 4595010

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea?
The IUPAC name of 1-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea (CID 9411591) is 1-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea.
What is the SMILES notation for 1-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea?
The canonical SMILES for 1-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea is COc1ccc(/C(C)=N\NC(=S)NCCCN2CCOCC2)cc1OC.
What is the InChIKey of 1-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea?
The InChIKey is NEVNNBDHRAROAY-ZHZULCJRSA-N. The full InChI is InChI=1S/C18H28N4O3S/c1-14(15-5-6-16(23-2)17(13-15)24-3)20-21-18(26)19-7-4-8-22-9-11-25-12-10-22/h5-6,13H,4,7-12H2,1-3H3,(H2,19,21,26)/b20-14-.
What are the key properties of 1-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea?
1-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea has a molecular weight of 380.51 g/mol, XLogP of 1.61, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea is sourced from PubChem (CID 9411591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).