N-[4-(4-hydroxyphenyl)piperazine-1-carbothioyl]thiophene-2-carboxamide

C16H17N3O2S2 — CID 2408596

IUPACN-[4-(4-hydroxyphenyl)piperazine-1-carbothioyl]thiophene-2-carboxamide
SMILESO=C(NC(=S)N1CCN(c2ccc(O)cc2)CC1)c1cccs1
InChIInChI=1S/C16H17N3O2S2/c20-13-5-3-12(4-6-13)18-7-9-19(10-8-18)16(22)17-15(21)14-2-1-11-23-14/h1-6,11,20H,7-10H2,(H,17,21,22)
InChIKeyRPXNEXHTWHCZFJ-UHFFFAOYSA-N
MW347.47 g/mol
LogP2.29
Rot. Bonds2

About N-[4-(4-hydroxyphenyl)piperazine-1-carbothioyl]thiophene-2-carboxamide

N-[4-(4-hydroxyphenyl)piperazine-1-carbothioyl]thiophene-2-carboxamide (PubChem CID 2408596) has the molecular formula C16H17N3O2S2 and a molecular weight of 347.47 g/mol. Its IUPAC name is N-[4-(4-hydroxyphenyl)piperazine-1-carbothioyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-(4-hydroxyphenyl)piperazine-1-carbothioyl]thiophene-2-carboxamide
PubChem CID2408596
Molecular FormulaC16H17N3O2S2
Molecular Weight347.47 g/mol
Exact Mass347.08
IUPAC NameN-[4-(4-hydroxyphenyl)piperazine-1-carbothioyl]thiophene-2-carboxamide
SMILESO=C(NC(=S)N1CCN(c2ccc(O)cc2)CC1)c1cccs1
InChIInChI=1S/C16H17N3O2S2/c20-13-5-3-12(4-6-13)18-7-9-19(10-8-18)16(22)17-15(21)14-2-1-11-23-14/h1-6,11,20H,7-10H2,(H,17,21,22)
InChIKeyRPXNEXHTWHCZFJ-UHFFFAOYSA-N
XLogP2.29
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.47
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-hydroxyphenyl)piperazine-1-carbothioyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-(4-hydroxyphenyl)piperazine-1-carbothioyl]thiophene-2-carboxamide (CID 2408596) is N-[4-(4-hydroxyphenyl)piperazine-1-carbothioyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-(4-hydroxyphenyl)piperazine-1-carbothioyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-(4-hydroxyphenyl)piperazine-1-carbothioyl]thiophene-2-carboxamide is O=C(NC(=S)N1CCN(c2ccc(O)cc2)CC1)c1cccs1.
What is the InChIKey of N-[4-(4-hydroxyphenyl)piperazine-1-carbothioyl]thiophene-2-carboxamide?
The InChIKey is RPXNEXHTWHCZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S2/c20-13-5-3-12(4-6-13)18-7-9-19(10-8-18)16(22)17-15(21)14-2-1-11-23-14/h1-6,11,20H,7-10H2,(H,17,21,22).
What are the key properties of N-[4-(4-hydroxyphenyl)piperazine-1-carbothioyl]thiophene-2-carboxamide?
N-[4-(4-hydroxyphenyl)piperazine-1-carbothioyl]thiophene-2-carboxamide has a molecular weight of 347.47 g/mol, XLogP of 2.29, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-hydroxyphenyl)piperazine-1-carbothioyl]thiophene-2-carboxamide is sourced from PubChem (CID 2408596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).