1-[(Z)-1-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]ethylideneamino]-3-(2-morpholin-4-ylethyl)thiourea

C22H29N5O4S2 — CID 6382816

IUPAC1-[(Z)-1-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]ethylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
SMILESCOc1ccc(NS(=O)(=O)c2ccc(/C(C)=N\NC(=S)NCCN3CCOCC3)cc2)cc1
InChIInChI=1S/C22H29N5O4S2/c1-17(24-25-22(32)23-11-12-27-13-15-31-16-14-27)18-3-9-21(10-4-18)33(28,29)26-19-5-7-20(30-2)8-6-19/h3-10,26H,11-16H2,1-2H3,(H2,23,25,32)/b24-17-
InChIKeyHZEGHTKPQQRVOG-ULJHMMPZSA-N
MW491.64 g/mol
LogP2.02
Rot. Bonds9

About 1-[(Z)-1-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]ethylideneamino]-3-(2-morpholin-4-ylethyl)thiourea

1-[(Z)-1-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]ethylideneamino]-3-(2-morpholin-4-ylethyl)thiourea (PubChem CID 6382816) has the molecular formula C22H29N5O4S2 and a molecular weight of 491.64 g/mol. Its IUPAC name is 1-[(Z)-1-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]ethylideneamino]-3-(2-morpholin-4-ylethyl)thiourea.

Molecular Properties

Compound Name1-[(Z)-1-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]ethylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
PubChem CID6382816
Molecular FormulaC22H29N5O4S2
Molecular Weight491.64 g/mol
Exact Mass491.17
IUPAC Name1-[(Z)-1-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]ethylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
SMILESCOc1ccc(NS(=O)(=O)c2ccc(/C(C)=N\NC(=S)NCCN3CCOCC3)cc2)cc1
InChIInChI=1S/C22H29N5O4S2/c1-17(24-25-22(32)23-11-12-27-13-15-31-16-14-27)18-3-9-21(10-4-18)33(28,29)26-19-5-7-20(30-2)8-6-19/h3-10,26H,11-16H2,1-2H3,(H2,23,25,32)/b24-17-
InChIKeyHZEGHTKPQQRVOG-ULJHMMPZSA-N
XLogP2.02
TPSA104.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.64
LogP ≤ 52.02
H-Bond Donors ≤ 53
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

1-[(Z)-1-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]ethylideneamino]-3-propan-2-ylthiourea
CID 7934545
1-(2-morpholin-4-ylethyl)-3-[(Z)-1-phenylethylideneamino]thiourea
CID 7934135
N-[2-(azepan-1-yl)ethyl]-4-[(4-methoxyphenyl)sulfamoyl]benzamide
CID 37297933
4-[(Z)-N-(4-methoxyanilino)-C-methylcarbonimidoyl]-N-(4-methoxyphenyl)benzenesulfonamide
CID 121473240
1-[(E)-1-(4-cyclohexylphenyl)ethylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
CID 22830947
1-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea
CID 9411591
1-(3-morpholin-4-ylpropyl)-3-[(Z)-1-(4-piperidin-1-ylphenyl)ethylideneamino]thiourea
CID 9257772
1-[(Z)-1-[4-(dimethylamino)phenyl]ethylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea
CID 9257800
4-chloro-3-[(4-methoxyphenyl)sulfamoyl]-N-(2-morpholin-4-ylethyl)benzamide
CID 35161549
ethyl N-[(Z)-1-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]ethylideneamino]carbamate
CID 9075807
4-[(Z)-N-(4-fluoroanilino)-C-methylcarbonimidoyl]-N-(4-methoxyphenyl)benzenesulfonamide
CID 7950665
1-[4-(ethylsulfamoyl)phenyl]-3-(2-morpholin-4-ylethyl)thiourea
CID 17255659

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-1-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]ethylideneamino]-3-(2-morpholin-4-ylethyl)thiourea?
The IUPAC name of 1-[(Z)-1-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]ethylideneamino]-3-(2-morpholin-4-ylethyl)thiourea (CID 6382816) is 1-[(Z)-1-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]ethylideneamino]-3-(2-morpholin-4-ylethyl)thiourea.
What is the SMILES notation for 1-[(Z)-1-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]ethylideneamino]-3-(2-morpholin-4-ylethyl)thiourea?
The canonical SMILES for 1-[(Z)-1-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]ethylideneamino]-3-(2-morpholin-4-ylethyl)thiourea is COc1ccc(NS(=O)(=O)c2ccc(/C(C)=N\NC(=S)NCCN3CCOCC3)cc2)cc1.
What is the InChIKey of 1-[(Z)-1-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]ethylideneamino]-3-(2-morpholin-4-ylethyl)thiourea?
The InChIKey is HZEGHTKPQQRVOG-ULJHMMPZSA-N. The full InChI is InChI=1S/C22H29N5O4S2/c1-17(24-25-22(32)23-11-12-27-13-15-31-16-14-27)18-3-9-21(10-4-18)33(28,29)26-19-5-7-20(30-2)8-6-19/h3-10,26H,11-16H2,1-2H3,(H2,23,25,32)/b24-17-.
What are the key properties of 1-[(Z)-1-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]ethylideneamino]-3-(2-morpholin-4-ylethyl)thiourea?
1-[(Z)-1-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]ethylideneamino]-3-(2-morpholin-4-ylethyl)thiourea has a molecular weight of 491.64 g/mol, XLogP of 2.02, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-1-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]ethylideneamino]-3-(2-morpholin-4-ylethyl)thiourea is sourced from PubChem (CID 6382816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).