1-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioyl]-N,N-diethylpiperidine-4-carboxamide

C23H28Cl2N4O2S2 — CID 11555517

IUPAC1-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioyl]-N,N-diethylpiperidine-4-carboxamide
SMILESCCN(CC)C(=O)C1CCN(C(=S)N/N=C(\C)c2csc(-c3ccc(Cl)c(Cl)c3)c2O)CC1
InChIInChI=1S/C23H28Cl2N4O2S2/c1-4-28(5-2)22(31)15-8-10-29(11-9-15)23(32)27-26-14(3)17-13-33-21(20(17)30)16-6-7-18(24)19(25)12-16/h6-7,12-13,15,30H,4-5,8-11H2,1-3H3,(H,27,32)/b26-14+
InChIKeyJBHDDORUJIEXFR-VULFUBBASA-N
MW527.54 g/mol
LogP5.61
Rot. Bonds6

About 1-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioyl]-N,N-diethylpiperidine-4-carboxamide

1-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioyl]-N,N-diethylpiperidine-4-carboxamide (PubChem CID 11555517) has the molecular formula C23H28Cl2N4O2S2 and a molecular weight of 527.54 g/mol. Its IUPAC name is 1-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioyl]-N,N-diethylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioyl]-N,N-diethylpiperidine-4-carboxamide
PubChem CID11555517
Molecular FormulaC23H28Cl2N4O2S2
Molecular Weight527.54 g/mol
Exact Mass526.10
IUPAC Name1-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioyl]-N,N-diethylpiperidine-4-carboxamide
SMILESCCN(CC)C(=O)C1CCN(C(=S)N/N=C(\C)c2csc(-c3ccc(Cl)c(Cl)c3)c2O)CC1
InChIInChI=1S/C23H28Cl2N4O2S2/c1-4-28(5-2)22(31)15-8-10-29(11-9-15)23(32)27-26-14(3)17-13-33-21(20(17)30)16-6-7-18(24)19(25)12-16/h6-7,12-13,15,30H,4-5,8-11H2,1-3H3,(H,27,32)/b26-14+
InChIKeyJBHDDORUJIEXFR-VULFUBBASA-N
XLogP5.61
TPSA68.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.54
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', '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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Frequently Asked Questions

What is the IUPAC name of 1-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioyl]-N,N-diethylpiperidine-4-carboxamide?
The IUPAC name of 1-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioyl]-N,N-diethylpiperidine-4-carboxamide (CID 11555517) is 1-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioyl]-N,N-diethylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioyl]-N,N-diethylpiperidine-4-carboxamide?
The canonical SMILES for 1-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioyl]-N,N-diethylpiperidine-4-carboxamide is CCN(CC)C(=O)C1CCN(C(=S)N/N=C(\C)c2csc(-c3ccc(Cl)c(Cl)c3)c2O)CC1.
What is the InChIKey of 1-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioyl]-N,N-diethylpiperidine-4-carboxamide?
The InChIKey is JBHDDORUJIEXFR-VULFUBBASA-N. The full InChI is InChI=1S/C23H28Cl2N4O2S2/c1-4-28(5-2)22(31)15-8-10-29(11-9-15)23(32)27-26-14(3)17-13-33-21(20(17)30)16-6-7-18(24)19(25)12-16/h6-7,12-13,15,30H,4-5,8-11H2,1-3H3,(H,27,32)/b26-14+.
What are the key properties of 1-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioyl]-N,N-diethylpiperidine-4-carboxamide?
1-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioyl]-N,N-diethylpiperidine-4-carboxamide has a molecular weight of 527.54 g/mol, XLogP of 5.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioyl]-N,N-diethylpiperidine-4-carboxamide is sourced from PubChem (CID 11555517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).