4-(1-adamantylmethyl)-N-phenylpiperazine-1-carbothioamide

C22H31N3S — CID 4557681

IUPAC4-(1-adamantylmethyl)-N-phenylpiperazine-1-carbothioamide
SMILESS=C(Nc1ccccc1)N1CCN(CC23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C22H31N3S/c26-21(23-20-4-2-1-3-5-20)25-8-6-24(7-9-25)16-22-13-17-10-18(14-22)12-19(11-17)15-22/h1-5,17-19H,6-16H2,(H,23,26)
InChIKeyDIXIBZSBUCXZNN-UHFFFAOYSA-N
MW369.58 g/mol
LogP4.22
Rot. Bonds3

About 4-(1-adamantylmethyl)-N-phenylpiperazine-1-carbothioamide

4-(1-adamantylmethyl)-N-phenylpiperazine-1-carbothioamide (PubChem CID 4557681) has the molecular formula C22H31N3S and a molecular weight of 369.58 g/mol. Its IUPAC name is 4-(1-adamantylmethyl)-N-phenylpiperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(1-adamantylmethyl)-N-phenylpiperazine-1-carbothioamide
PubChem CID4557681
Molecular FormulaC22H31N3S
Molecular Weight369.58 g/mol
Exact Mass369.22
IUPAC Name4-(1-adamantylmethyl)-N-phenylpiperazine-1-carbothioamide
SMILESS=C(Nc1ccccc1)N1CCN(CC23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C22H31N3S/c26-21(23-20-4-2-1-3-5-20)25-8-6-24(7-9-25)16-22-13-17-10-18(14-22)12-19(11-17)15-22/h1-5,17-19H,6-16H2,(H,23,26)
InChIKeyDIXIBZSBUCXZNN-UHFFFAOYSA-N
XLogP4.22
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.58
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4-(1-adamantylmethyl)-N-phenylpiperazine-1-carbothioamide?
The IUPAC name of 4-(1-adamantylmethyl)-N-phenylpiperazine-1-carbothioamide (CID 4557681) is 4-(1-adamantylmethyl)-N-phenylpiperazine-1-carbothioamide.
What is the SMILES notation for 4-(1-adamantylmethyl)-N-phenylpiperazine-1-carbothioamide?
The canonical SMILES for 4-(1-adamantylmethyl)-N-phenylpiperazine-1-carbothioamide is S=C(Nc1ccccc1)N1CCN(CC23CC4CC(CC(C4)C2)C3)CC1.
What is the InChIKey of 4-(1-adamantylmethyl)-N-phenylpiperazine-1-carbothioamide?
The InChIKey is DIXIBZSBUCXZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3S/c26-21(23-20-4-2-1-3-5-20)25-8-6-24(7-9-25)16-22-13-17-10-18(14-22)12-19(11-17)15-22/h1-5,17-19H,6-16H2,(H,23,26).
What are the key properties of 4-(1-adamantylmethyl)-N-phenylpiperazine-1-carbothioamide?
4-(1-adamantylmethyl)-N-phenylpiperazine-1-carbothioamide has a molecular weight of 369.58 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantylmethyl)-N-phenylpiperazine-1-carbothioamide is sourced from PubChem (CID 4557681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).