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

C18H19Cl2N3O2S2 — CID 87656494

IUPACN-[(Z)-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-FBHDLOMBSA-N
MW444.41 g/mol
LogP4.48
Rot. Bonds3

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

N-[(Z)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-4-hydroxypiperidine-1-carbothioamide (PubChem CID 87656494) has the molecular formula C18H19Cl2N3O2S2 and a molecular weight of 444.41 g/mol. Its IUPAC name is N-[(Z)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-4-hydroxypiperidine-1-carbothioamide.

Molecular Properties

Compound NameN-[(Z)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-4-hydroxypiperidine-1-carbothioamide
PubChem CID87656494
Molecular FormulaC18H19Cl2N3O2S2
Molecular Weight444.41 g/mol
Exact Mass443.03
IUPAC NameN-[(Z)-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-FBHDLOMBSA-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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Related Compounds

2-[4-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioyl]piperazin-1-yl]acetic acid
CID 11504052
1-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioyl]piperidine-4-carboxylic acid
CID 11511176
methyl 3-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioylamino]propanoate
CID 11532406
1-[[(E)-1-[5-(4-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioyl]piperidine-4-carboxylic acid
CID 11539402
1-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioyl]-N,N-diethylpiperidine-4-carboxamide
CID 11555517
3-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioylamino]propanoic acid
CID 11568199
N-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-4-hydroxypiperidine-1-carbothioamide
CID 11590368
1-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-(2-methoxyethyl)thiourea
CID 11647393
methyl 1-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioyl]piperidine-4-carboxylate
CID 11656033
1-[[(E)-1-[5-(3-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioyl]piperidine-4-carboxylic acid
CID 11662090
N-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-4-(hydroxymethyl)piperidine-1-carbothioamide
CID 11662540
1-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-(3-methoxypropyl)thiourea
CID 11676375

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-4-hydroxypiperidine-1-carbothioamide?
The IUPAC name of N-[(Z)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-4-hydroxypiperidine-1-carbothioamide (CID 87656494) is N-[(Z)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-4-hydroxypiperidine-1-carbothioamide.
What is the SMILES notation for N-[(Z)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-4-hydroxypiperidine-1-carbothioamide?
The canonical SMILES for N-[(Z)-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-[(Z)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-4-hydroxypiperidine-1-carbothioamide?
The InChIKey is BFCBUWAZNLOIFS-FBHDLOMBSA-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-[(Z)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-4-hydroxypiperidine-1-carbothioamide?
N-[(Z)-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-[(Z)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-4-hydroxypiperidine-1-carbothioamide is sourced from PubChem (CID 87656494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).