1-N,4-N-dicyclohexylpiperazine-1,4-dicarbothioamide

C18H32N4S2 — CID 5073312

IUPAC1-N,4-N-dicyclohexylpiperazine-1,4-dicarbothioamide
SMILESS=C(NC1CCCCC1)N1CCN(C(=S)NC2CCCCC2)CC1
InChIInChI=1S/C18H32N4S2/c23-17(19-15-7-3-1-4-8-15)21-11-13-22(14-12-21)18(24)20-16-9-5-2-6-10-16/h15-16H,1-14H2,(H,19,23)(H,20,24)
InChIKeyAILQUAUMNUDJBU-UHFFFAOYSA-N
MW368.62 g/mol
LogP3.02
Rot. Bonds2

About 1-N,4-N-dicyclohexylpiperazine-1,4-dicarbothioamide

1-N,4-N-dicyclohexylpiperazine-1,4-dicarbothioamide (PubChem CID 5073312) has the molecular formula C18H32N4S2 and a molecular weight of 368.62 g/mol. Its IUPAC name is 1-N,4-N-dicyclohexylpiperazine-1,4-dicarbothioamide.

Molecular Properties

Compound Name1-N,4-N-dicyclohexylpiperazine-1,4-dicarbothioamide
PubChem CID5073312
Molecular FormulaC18H32N4S2
Molecular Weight368.62 g/mol
Exact Mass368.21
IUPAC Name1-N,4-N-dicyclohexylpiperazine-1,4-dicarbothioamide
SMILESS=C(NC1CCCCC1)N1CCN(C(=S)NC2CCCCC2)CC1
InChIInChI=1S/C18H32N4S2/c23-17(19-15-7-3-1-4-8-15)21-11-13-22(14-12-21)18(24)20-16-9-5-2-6-10-16/h15-16H,1-14H2,(H,19,23)(H,20,24)
InChIKeyAILQUAUMNUDJBU-UHFFFAOYSA-N
XLogP3.02
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.62
LogP ≤ 53.02
H-Bond Donors ≤ 52
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 1-N,4-N-dicyclohexylpiperazine-1,4-dicarbothioamide?
The IUPAC name of 1-N,4-N-dicyclohexylpiperazine-1,4-dicarbothioamide (CID 5073312) is 1-N,4-N-dicyclohexylpiperazine-1,4-dicarbothioamide.
What is the SMILES notation for 1-N,4-N-dicyclohexylpiperazine-1,4-dicarbothioamide?
The canonical SMILES for 1-N,4-N-dicyclohexylpiperazine-1,4-dicarbothioamide is S=C(NC1CCCCC1)N1CCN(C(=S)NC2CCCCC2)CC1.
What is the InChIKey of 1-N,4-N-dicyclohexylpiperazine-1,4-dicarbothioamide?
The InChIKey is AILQUAUMNUDJBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4S2/c23-17(19-15-7-3-1-4-8-15)21-11-13-22(14-12-21)18(24)20-16-9-5-2-6-10-16/h15-16H,1-14H2,(H,19,23)(H,20,24).
What are the key properties of 1-N,4-N-dicyclohexylpiperazine-1,4-dicarbothioamide?
1-N,4-N-dicyclohexylpiperazine-1,4-dicarbothioamide has a molecular weight of 368.62 g/mol, XLogP of 3.02, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-dicyclohexylpiperazine-1,4-dicarbothioamide is sourced from PubChem (CID 5073312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).