N-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-4-hydroxypiperidine-1-carbothioamide

C18H19Cl2N3O2S2 — CID 11590368

IUPACN-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-4-hydroxypiperidine-1-carbothioamide
SMILESC/C(=N\NC(=S)N1CCC(O)CC1)c1csc(-c2ccc(Cl)c(Cl)c2)c1O
InChIInChI=1S/C18H19Cl2N3O2S2/c1-10(21-22-18(26)23-6-4-12(24)5-7-23)13-9-27-17(16(13)25)11-2-3-14(19)15(20)8-11/h2-3,8-9,12,24-25H,4-7H2,1H3,(H,22,26)/b21-10+
InChIKeyBFCBUWAZNLOIFS-UFFVCSGVSA-N
MW444.41 g/mol
LogP4.48
Rot. Bonds3

About N-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-4-hydroxypiperidine-1-carbothioamide

N-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-4-hydroxypiperidine-1-carbothioamide (PubChem CID 11590368) has the molecular formula C18H19Cl2N3O2S2 and a molecular weight of 444.41 g/mol. Its IUPAC name is N-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-4-hydroxypiperidine-1-carbothioamide.

Molecular Properties

Compound NameN-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-4-hydroxypiperidine-1-carbothioamide
PubChem CID11590368
Molecular FormulaC18H19Cl2N3O2S2
Molecular Weight444.41 g/mol
Exact Mass443.03
IUPAC NameN-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-4-hydroxypiperidine-1-carbothioamide
SMILESC/C(=N\NC(=S)N1CCC(O)CC1)c1csc(-c2ccc(Cl)c(Cl)c2)c1O
InChIInChI=1S/C18H19Cl2N3O2S2/c1-10(21-22-18(26)23-6-4-12(24)5-7-23)13-9-27-17(16(13)25)11-2-3-14(19)15(20)8-11/h2-3,8-9,12,24-25H,4-7H2,1H3,(H,22,26)/b21-10+
InChIKeyBFCBUWAZNLOIFS-UFFVCSGVSA-N
XLogP4.48
TPSA68.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.41
LogP ≤ 54.48
H-Bond Donors ≤ 53
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 N-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-4-hydroxypiperidine-1-carbothioamide?
The IUPAC name of N-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-4-hydroxypiperidine-1-carbothioamide (CID 11590368) is N-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-4-hydroxypiperidine-1-carbothioamide.
What is the SMILES notation for N-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-4-hydroxypiperidine-1-carbothioamide?
The canonical SMILES for N-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-4-hydroxypiperidine-1-carbothioamide is C/C(=N\NC(=S)N1CCC(O)CC1)c1csc(-c2ccc(Cl)c(Cl)c2)c1O.
What is the InChIKey of N-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-4-hydroxypiperidine-1-carbothioamide?
The InChIKey is BFCBUWAZNLOIFS-UFFVCSGVSA-N. The full InChI is InChI=1S/C18H19Cl2N3O2S2/c1-10(21-22-18(26)23-6-4-12(24)5-7-23)13-9-27-17(16(13)25)11-2-3-14(19)15(20)8-11/h2-3,8-9,12,24-25H,4-7H2,1H3,(H,22,26)/b21-10+.
What are the key properties of N-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-4-hydroxypiperidine-1-carbothioamide?
N-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-4-hydroxypiperidine-1-carbothioamide has a molecular weight of 444.41 g/mol, XLogP of 4.48, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-4-hydroxypiperidine-1-carbothioamide is sourced from PubChem (CID 11590368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).