1-(4-ethoxyphenyl)-3-[[3-[2-[(4-ethoxyphenyl)carbamothioyl]hydrazinyl]-3-oxopropanoyl]amino]thiourea

C21H26N6O4S2 — CID 2831126

IUPAC1-(4-ethoxyphenyl)-3-[[3-[2-[(4-ethoxyphenyl)carbamothioyl]hydrazinyl]-3-oxopropanoyl]amino]thiourea
SMILESCCOc1ccc(NC(=S)NNC(=O)CC(=O)NNC(=S)Nc2ccc(OCC)cc2)cc1
InChIInChI=1S/C21H26N6O4S2/c1-3-30-16-9-5-14(6-10-16)22-20(32)26-24-18(28)13-19(29)25-27-21(33)23-15-7-11-17(12-8-15)31-4-2/h5-12H,3-4,13H2,1-2H3,(H,24,28)(H,25,29)(H2,22,26,32)(H2,23,27,33)
InChIKeyRLVJBBIVQBRAKM-UHFFFAOYSA-N
MW490.61 g/mol
LogP2.21
Rot. Bonds8

About 1-(4-ethoxyphenyl)-3-[[3-[2-[(4-ethoxyphenyl)carbamothioyl]hydrazinyl]-3-oxopropanoyl]amino]thiourea

1-(4-ethoxyphenyl)-3-[[3-[2-[(4-ethoxyphenyl)carbamothioyl]hydrazinyl]-3-oxopropanoyl]amino]thiourea (PubChem CID 2831126) has the molecular formula C21H26N6O4S2 and a molecular weight of 490.61 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-3-[[3-[2-[(4-ethoxyphenyl)carbamothioyl]hydrazinyl]-3-oxopropanoyl]amino]thiourea.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-3-[[3-[2-[(4-ethoxyphenyl)carbamothioyl]hydrazinyl]-3-oxopropanoyl]amino]thiourea
PubChem CID2831126
Molecular FormulaC21H26N6O4S2
Molecular Weight490.61 g/mol
Exact Mass490.15
IUPAC Name1-(4-ethoxyphenyl)-3-[[3-[2-[(4-ethoxyphenyl)carbamothioyl]hydrazinyl]-3-oxopropanoyl]amino]thiourea
SMILESCCOc1ccc(NC(=S)NNC(=O)CC(=O)NNC(=S)Nc2ccc(OCC)cc2)cc1
InChIInChI=1S/C21H26N6O4S2/c1-3-30-16-9-5-14(6-10-16)22-20(32)26-24-18(28)13-19(29)25-27-21(33)23-15-7-11-17(12-8-15)31-4-2/h5-12H,3-4,13H2,1-2H3,(H,24,28)(H,25,29)(H2,22,26,32)(H2,23,27,33)
InChIKeyRLVJBBIVQBRAKM-UHFFFAOYSA-N
XLogP2.21
TPSA124.78 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.61
LogP ≤ 52.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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

1,3-bis(4-ethoxyphenyl)thiourea;germane
CID 172997762
1-[[2-(4-ethoxyphenoxy)acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea
CID 9158071
1,3-bis(4-ethoxyphenyl)thiourea;dysprosium
CID 88592955
1,3-bis(4-ethoxyphenyl)thiourea;neodymium
CID 87072028
1-[[(2R)-2-(4-ethoxyphenoxy)propanoyl]amino]-3-(4-ethoxyphenyl)thiourea
CID 8679739
1-(4-ethoxyphenyl)-3-[(4-methoxybenzoyl)amino]thiourea
CID 5174149
CID 87125510
CID 87125510
1-[(2,2-diphenylacetyl)amino]-3-(4-ethoxyphenyl)thiourea
CID 40631596
N-(4-ethoxyphenyl)-2-[2-(methylcarbamothioyl)hydrazinyl]-2-oxoacetamide
CID 4580584
1-(3,4-dimethoxyphenyl)-3-[[2-(4-ethoxyphenyl)acetyl]amino]thiourea
CID 2206292
barium(2+);1,3-bis(4-ethoxyphenyl)thiourea;ethanol;hydride
CID 173291202
N-[4-[2-oxo-2-[2-(phenylcarbamothioyl)hydrazinyl]ethoxy]phenyl]acetamide
CID 3073648

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-3-[[3-[2-[(4-ethoxyphenyl)carbamothioyl]hydrazinyl]-3-oxopropanoyl]amino]thiourea?
The IUPAC name of 1-(4-ethoxyphenyl)-3-[[3-[2-[(4-ethoxyphenyl)carbamothioyl]hydrazinyl]-3-oxopropanoyl]amino]thiourea (CID 2831126) is 1-(4-ethoxyphenyl)-3-[[3-[2-[(4-ethoxyphenyl)carbamothioyl]hydrazinyl]-3-oxopropanoyl]amino]thiourea.
What is the SMILES notation for 1-(4-ethoxyphenyl)-3-[[3-[2-[(4-ethoxyphenyl)carbamothioyl]hydrazinyl]-3-oxopropanoyl]amino]thiourea?
The canonical SMILES for 1-(4-ethoxyphenyl)-3-[[3-[2-[(4-ethoxyphenyl)carbamothioyl]hydrazinyl]-3-oxopropanoyl]amino]thiourea is CCOc1ccc(NC(=S)NNC(=O)CC(=O)NNC(=S)Nc2ccc(OCC)cc2)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-3-[[3-[2-[(4-ethoxyphenyl)carbamothioyl]hydrazinyl]-3-oxopropanoyl]amino]thiourea?
The InChIKey is RLVJBBIVQBRAKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O4S2/c1-3-30-16-9-5-14(6-10-16)22-20(32)26-24-18(28)13-19(29)25-27-21(33)23-15-7-11-17(12-8-15)31-4-2/h5-12H,3-4,13H2,1-2H3,(H,24,28)(H,25,29)(H2,22,26,32)(H2,23,27,33).
What are the key properties of 1-(4-ethoxyphenyl)-3-[[3-[2-[(4-ethoxyphenyl)carbamothioyl]hydrazinyl]-3-oxopropanoyl]amino]thiourea?
1-(4-ethoxyphenyl)-3-[[3-[2-[(4-ethoxyphenyl)carbamothioyl]hydrazinyl]-3-oxopropanoyl]amino]thiourea has a molecular weight of 490.61 g/mol, XLogP of 2.21, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-3-[[3-[2-[(4-ethoxyphenyl)carbamothioyl]hydrazinyl]-3-oxopropanoyl]amino]thiourea is sourced from PubChem (CID 2831126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).