N-[4-(2-hydroxyethyl)piperazine-1-carbothioyl]adamantane-1-carboxamide

C18H29N3O2S — CID 3404090

IUPACN-[4-(2-hydroxyethyl)piperazine-1-carbothioyl]adamantane-1-carboxamide
SMILESO=C(NC(=S)N1CCN(CCO)CC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H29N3O2S/c22-6-5-20-1-3-21(4-2-20)17(24)19-16(23)18-10-13-7-14(11-18)9-15(8-13)12-18/h13-15,22H,1-12H2,(H,19,23,24)
InChIKeyDPUNYQBWNDWMEF-UHFFFAOYSA-N
MW351.52 g/mol
LogP1.21
Rot. Bonds3

About N-[4-(2-hydroxyethyl)piperazine-1-carbothioyl]adamantane-1-carboxamide

N-[4-(2-hydroxyethyl)piperazine-1-carbothioyl]adamantane-1-carboxamide (PubChem CID 3404090) has the molecular formula C18H29N3O2S and a molecular weight of 351.52 g/mol. Its IUPAC name is N-[4-(2-hydroxyethyl)piperazine-1-carbothioyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[4-(2-hydroxyethyl)piperazine-1-carbothioyl]adamantane-1-carboxamide
PubChem CID3404090
Molecular FormulaC18H29N3O2S
Molecular Weight351.52 g/mol
Exact Mass351.20
IUPAC NameN-[4-(2-hydroxyethyl)piperazine-1-carbothioyl]adamantane-1-carboxamide
SMILESO=C(NC(=S)N1CCN(CCO)CC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H29N3O2S/c22-6-5-20-1-3-21(4-2-20)17(24)19-16(23)18-10-13-7-14(11-18)9-15(8-13)12-18/h13-15,22H,1-12H2,(H,19,23,24)
InChIKeyDPUNYQBWNDWMEF-UHFFFAOYSA-N
XLogP1.21
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.52
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2-hydroxyethyl)piperazine-1-carbothioyl]adamantane-1-carboxamide?
The IUPAC name of N-[4-(2-hydroxyethyl)piperazine-1-carbothioyl]adamantane-1-carboxamide (CID 3404090) is N-[4-(2-hydroxyethyl)piperazine-1-carbothioyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[4-(2-hydroxyethyl)piperazine-1-carbothioyl]adamantane-1-carboxamide?
The canonical SMILES for N-[4-(2-hydroxyethyl)piperazine-1-carbothioyl]adamantane-1-carboxamide is O=C(NC(=S)N1CCN(CCO)CC1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[4-(2-hydroxyethyl)piperazine-1-carbothioyl]adamantane-1-carboxamide?
The InChIKey is DPUNYQBWNDWMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2S/c22-6-5-20-1-3-21(4-2-20)17(24)19-16(23)18-10-13-7-14(11-18)9-15(8-13)12-18/h13-15,22H,1-12H2,(H,19,23,24).
What are the key properties of N-[4-(2-hydroxyethyl)piperazine-1-carbothioyl]adamantane-1-carboxamide?
N-[4-(2-hydroxyethyl)piperazine-1-carbothioyl]adamantane-1-carboxamide has a molecular weight of 351.52 g/mol, XLogP of 1.21, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-hydroxyethyl)piperazine-1-carbothioyl]adamantane-1-carboxamide is sourced from PubChem (CID 3404090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).