N,4-dicyclohexylpiperazine-1-carbothioamide

C17H31N3S — CID 2223853

IUPACN,4-dicyclohexylpiperazine-1-carbothioamide
SMILESS=C(NC1CCCCC1)N1CCN(C2CCCCC2)CC1
InChIInChI=1S/C17H31N3S/c21-17(18-15-7-3-1-4-8-15)20-13-11-19(12-14-20)16-9-5-2-6-10-16/h15-16H,1-14H2,(H,18,21)
InChIKeyMYPCNXFZLCONTH-UHFFFAOYSA-N
MW309.52 g/mol
LogP3.14
Rot. Bonds2

About N,4-dicyclohexylpiperazine-1-carbothioamide

N,4-dicyclohexylpiperazine-1-carbothioamide (PubChem CID 2223853) has the molecular formula C17H31N3S and a molecular weight of 309.52 g/mol. Its IUPAC name is N,4-dicyclohexylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN,4-dicyclohexylpiperazine-1-carbothioamide
PubChem CID2223853
Molecular FormulaC17H31N3S
Molecular Weight309.52 g/mol
Exact Mass309.22
IUPAC NameN,4-dicyclohexylpiperazine-1-carbothioamide
SMILESS=C(NC1CCCCC1)N1CCN(C2CCCCC2)CC1
InChIInChI=1S/C17H31N3S/c21-17(18-15-7-3-1-4-8-15)20-13-11-19(12-14-20)16-9-5-2-6-10-16/h15-16H,1-14H2,(H,18,21)
InChIKeyMYPCNXFZLCONTH-UHFFFAOYSA-N
XLogP3.14
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.52
LogP ≤ 53.14
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 N,4-dicyclohexylpiperazine-1-carbothioamide?
The IUPAC name of N,4-dicyclohexylpiperazine-1-carbothioamide (CID 2223853) is N,4-dicyclohexylpiperazine-1-carbothioamide.
What is the SMILES notation for N,4-dicyclohexylpiperazine-1-carbothioamide?
The canonical SMILES for N,4-dicyclohexylpiperazine-1-carbothioamide is S=C(NC1CCCCC1)N1CCN(C2CCCCC2)CC1.
What is the InChIKey of N,4-dicyclohexylpiperazine-1-carbothioamide?
The InChIKey is MYPCNXFZLCONTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3S/c21-17(18-15-7-3-1-4-8-15)20-13-11-19(12-14-20)16-9-5-2-6-10-16/h15-16H,1-14H2,(H,18,21).
What are the key properties of N,4-dicyclohexylpiperazine-1-carbothioamide?
N,4-dicyclohexylpiperazine-1-carbothioamide has a molecular weight of 309.52 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-dicyclohexylpiperazine-1-carbothioamide is sourced from PubChem (CID 2223853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).