N-butyl-4-[2-(butylcarbamothioylamino)ethyl]piperazine-1-carbothioamide chloride

C16H33ClN5S2- — CID 53350910

IUPACN-butyl-4-[2-(butylcarbamothioylamino)ethyl]piperazine-1-carbothioamide chloride
SMILESCCCCNC(=S)NCCN1CCN(C(=S)NCCCC)CC1.[Cl-]
InChIInChI=1S/C16H33N5S2.ClH/c1-3-5-7-17-15(22)18-9-10-20-11-13-21(14-12-20)16(23)19-8-6-4-2;/h3-14H2,1-2H3,(H,19,23)(H2,17,18,22);1H/p-1
InChIKeyMFASRKOHDIRDNR-UHFFFAOYSA-M
MW395.06 g/mol
LogP-1.45
Rot. Bonds9

About N-butyl-4-[2-(butylcarbamothioylamino)ethyl]piperazine-1-carbothioamide chloride

N-butyl-4-[2-(butylcarbamothioylamino)ethyl]piperazine-1-carbothioamide chloride (PubChem CID 53350910) has the molecular formula C16H33ClN5S2- and a molecular weight of 395.06 g/mol. Its IUPAC name is N-butyl-4-[2-(butylcarbamothioylamino)ethyl]piperazine-1-carbothioamide chloride.

Molecular Properties

Compound NameN-butyl-4-[2-(butylcarbamothioylamino)ethyl]piperazine-1-carbothioamide chloride
PubChem CID53350910
Molecular FormulaC16H33ClN5S2-
Molecular Weight395.06 g/mol
Exact Mass394.19
IUPAC NameN-butyl-4-[2-(butylcarbamothioylamino)ethyl]piperazine-1-carbothioamide chloride
SMILESCCCCNC(=S)NCCN1CCN(C(=S)NCCCC)CC1.[Cl-]
InChIInChI=1S/C16H33N5S2.ClH/c1-3-5-7-17-15(22)18-9-10-20-11-13-21(14-12-20)16(23)19-8-6-4-2;/h3-14H2,1-2H3,(H,19,23)(H2,17,18,22);1H/p-1
InChIKeyMFASRKOHDIRDNR-UHFFFAOYSA-M
XLogP-1.45
TPSA42.57 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.06
LogP ≤ 5-1.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-4-[2-(butylcarbamothioylamino)ethyl]piperazine-1-carbothioamide chloride?
The IUPAC name of N-butyl-4-[2-(butylcarbamothioylamino)ethyl]piperazine-1-carbothioamide chloride (CID 53350910) is N-butyl-4-[2-(butylcarbamothioylamino)ethyl]piperazine-1-carbothioamide chloride.
What is the SMILES notation for N-butyl-4-[2-(butylcarbamothioylamino)ethyl]piperazine-1-carbothioamide chloride?
The canonical SMILES for N-butyl-4-[2-(butylcarbamothioylamino)ethyl]piperazine-1-carbothioamide chloride is CCCCNC(=S)NCCN1CCN(C(=S)NCCCC)CC1.[Cl-].
What is the InChIKey of N-butyl-4-[2-(butylcarbamothioylamino)ethyl]piperazine-1-carbothioamide chloride?
The InChIKey is MFASRKOHDIRDNR-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H33N5S2.ClH/c1-3-5-7-17-15(22)18-9-10-20-11-13-21(14-12-20)16(23)19-8-6-4-2;/h3-14H2,1-2H3,(H,19,23)(H2,17,18,22);1H/p-1.
What are the key properties of N-butyl-4-[2-(butylcarbamothioylamino)ethyl]piperazine-1-carbothioamide chloride?
N-butyl-4-[2-(butylcarbamothioylamino)ethyl]piperazine-1-carbothioamide chloride has a molecular weight of 395.06 g/mol, XLogP of -1.45, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-[2-(butylcarbamothioylamino)ethyl]piperazine-1-carbothioamide chloride is sourced from PubChem (CID 53350910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).