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

C19H21Cl2N3O2S2 — CID 11662540

IUPACN-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-4-(hydroxymethyl)piperidine-1-carbothioamide
SMILESC/C(=N\NC(=S)N1CCC(CO)CC1)c1csc(-c2ccc(Cl)c(Cl)c2)c1O
InChIInChI=1S/C19H21Cl2N3O2S2/c1-11(22-23-19(27)24-6-4-12(9-25)5-7-24)14-10-28-18(17(14)26)13-2-3-15(20)16(21)8-13/h2-3,8,10,12,25-26H,4-7,9H2,1H3,(H,23,27)/b22-11+
InChIKeyGFUKVBZUOJGUAS-SSDVNMTOSA-N
MW458.44 g/mol
LogP4.73
Rot. Bonds4

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

N-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-4-(hydroxymethyl)piperidine-1-carbothioamide (PubChem CID 11662540) has the molecular formula C19H21Cl2N3O2S2 and a molecular weight of 458.44 g/mol. Its IUPAC name is N-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-4-(hydroxymethyl)piperidine-1-carbothioamide.

Molecular Properties

Compound NameN-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-4-(hydroxymethyl)piperidine-1-carbothioamide
PubChem CID11662540
Molecular FormulaC19H21Cl2N3O2S2
Molecular Weight458.44 g/mol
Exact Mass457.05
IUPAC NameN-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-4-(hydroxymethyl)piperidine-1-carbothioamide
SMILESC/C(=N\NC(=S)N1CCC(CO)CC1)c1csc(-c2ccc(Cl)c(Cl)c2)c1O
InChIInChI=1S/C19H21Cl2N3O2S2/c1-11(22-23-19(27)24-6-4-12(9-25)5-7-24)14-10-28-18(17(14)26)13-2-3-15(20)16(21)8-13/h2-3,8,10,12,25-26H,4-7,9H2,1H3,(H,23,27)/b22-11+
InChIKeyGFUKVBZUOJGUAS-SSDVNMTOSA-N
XLogP4.73
TPSA68.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.44
LogP ≤ 54.73
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-(hydroxymethyl)piperidine-1-carbothioamide?
The IUPAC name of N-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-4-(hydroxymethyl)piperidine-1-carbothioamide (CID 11662540) is N-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-4-(hydroxymethyl)piperidine-1-carbothioamide.
What is the SMILES notation for N-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-4-(hydroxymethyl)piperidine-1-carbothioamide?
The canonical SMILES for N-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-4-(hydroxymethyl)piperidine-1-carbothioamide is C/C(=N\NC(=S)N1CCC(CO)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-(hydroxymethyl)piperidine-1-carbothioamide?
The InChIKey is GFUKVBZUOJGUAS-SSDVNMTOSA-N. The full InChI is InChI=1S/C19H21Cl2N3O2S2/c1-11(22-23-19(27)24-6-4-12(9-25)5-7-24)14-10-28-18(17(14)26)13-2-3-15(20)16(21)8-13/h2-3,8,10,12,25-26H,4-7,9H2,1H3,(H,23,27)/b22-11+.
What are the key properties of N-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-4-(hydroxymethyl)piperidine-1-carbothioamide?
N-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-4-(hydroxymethyl)piperidine-1-carbothioamide has a molecular weight of 458.44 g/mol, XLogP of 4.73, 4 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-(hydroxymethyl)piperidine-1-carbothioamide is sourced from PubChem (CID 11662540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).