1-[(Z)-1-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]ethylideneamino]-3-propan-2-ylthiourea

C19H24N4O3S2 — CID 7934545

IUPAC1-[(Z)-1-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]ethylideneamino]-3-propan-2-ylthiourea
SMILESCOc1ccc(NS(=O)(=O)c2ccc(/C(C)=N\NC(=S)NC(C)C)cc2)cc1
InChIInChI=1S/C19H24N4O3S2/c1-13(2)20-19(27)22-21-14(3)15-5-11-18(12-6-15)28(24,25)23-16-7-9-17(26-4)10-8-16/h5-13,23H,1-4H3,(H2,20,22,27)/b21-14-
InChIKeyCDPKRBPRNWPRIK-STZFKDTASA-N
MW420.56 g/mol
LogP3.09
Rot. Bonds7

About 1-[(Z)-1-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]ethylideneamino]-3-propan-2-ylthiourea

1-[(Z)-1-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]ethylideneamino]-3-propan-2-ylthiourea (PubChem CID 7934545) has the molecular formula C19H24N4O3S2 and a molecular weight of 420.56 g/mol. Its IUPAC name is 1-[(Z)-1-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]ethylideneamino]-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-[(Z)-1-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]ethylideneamino]-3-propan-2-ylthiourea
PubChem CID7934545
Molecular FormulaC19H24N4O3S2
Molecular Weight420.56 g/mol
Exact Mass420.13
IUPAC Name1-[(Z)-1-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]ethylideneamino]-3-propan-2-ylthiourea
SMILESCOc1ccc(NS(=O)(=O)c2ccc(/C(C)=N\NC(=S)NC(C)C)cc2)cc1
InChIInChI=1S/C19H24N4O3S2/c1-13(2)20-19(27)22-21-14(3)15-5-11-18(12-6-15)28(24,25)23-16-7-9-17(26-4)10-8-16/h5-13,23H,1-4H3,(H2,20,22,27)/b21-14-
InChIKeyCDPKRBPRNWPRIK-STZFKDTASA-N
XLogP3.09
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

4-[(Z)-N-(4-methoxyanilino)-C-methylcarbonimidoyl]-N-(4-methoxyphenyl)benzenesulfonamide
CID 121473240
ethyl N-[(Z)-1-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]ethylideneamino]carbamate
CID 9075807
1-[(Z)-1-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]ethylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
CID 6382816
4-[(Z)-N-(4-fluoroanilino)-C-methylcarbonimidoyl]-N-(4-methoxyphenyl)benzenesulfonamide
CID 7950665
N-(4-methoxyphenyl)-4-[(Z)-C-methyl-N-(pyridin-2-ylamino)carbonimidoyl]benzenesulfonamide
CID 9121690
1-[1-(4-methylphenyl)ethylideneamino]-3-propan-2-ylthiourea
CID 3526118
N-[1-(4-methoxyphenyl)ethyl]-4-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 132672025
[(Z)-[amino-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]methylidene]amino] acetate
CID 53243732
[1-(4-acetylanilino)-1-oxopropan-2-yl] 4-[(4-methoxyphenyl)sulfamoyl]benzoate
CID 42966975
N-[4-[(4-methoxyphenyl)sulfonylamino]phenyl]-2-methylpropanamide
CID 26965582
N-[1-(4-cyanophenyl)ethylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide
CID 4230474
N-[(1S)-1-(4-methoxyphenyl)ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 92681084

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-1-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]ethylideneamino]-3-propan-2-ylthiourea?
The IUPAC name of 1-[(Z)-1-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]ethylideneamino]-3-propan-2-ylthiourea (CID 7934545) is 1-[(Z)-1-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]ethylideneamino]-3-propan-2-ylthiourea.
What is the SMILES notation for 1-[(Z)-1-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]ethylideneamino]-3-propan-2-ylthiourea?
The canonical SMILES for 1-[(Z)-1-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]ethylideneamino]-3-propan-2-ylthiourea is COc1ccc(NS(=O)(=O)c2ccc(/C(C)=N\NC(=S)NC(C)C)cc2)cc1.
What is the InChIKey of 1-[(Z)-1-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]ethylideneamino]-3-propan-2-ylthiourea?
The InChIKey is CDPKRBPRNWPRIK-STZFKDTASA-N. The full InChI is InChI=1S/C19H24N4O3S2/c1-13(2)20-19(27)22-21-14(3)15-5-11-18(12-6-15)28(24,25)23-16-7-9-17(26-4)10-8-16/h5-13,23H,1-4H3,(H2,20,22,27)/b21-14-.
What are the key properties of 1-[(Z)-1-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]ethylideneamino]-3-propan-2-ylthiourea?
1-[(Z)-1-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]ethylideneamino]-3-propan-2-ylthiourea has a molecular weight of 420.56 g/mol, XLogP of 3.09, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-1-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]ethylideneamino]-3-propan-2-ylthiourea is sourced from PubChem (CID 7934545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).