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

C16H33N5S2 — CID 3364960

IUPACN-butyl-4-[2-(butylcarbamothioylamino)ethyl]piperazine-1-carbothioamide
SMILESCCCCNC(=S)NCCN1CCN(C(=S)NCCCC)CC1
InChIInChI=1S/C16H33N5S2/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)
InChIKeyMFUXKQKSHIXHKZ-UHFFFAOYSA-N
MW359.61 g/mol
LogP1.54
Rot. Bonds9

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

N-butyl-4-[2-(butylcarbamothioylamino)ethyl]piperazine-1-carbothioamide (PubChem CID 3364960) has the molecular formula C16H33N5S2 and a molecular weight of 359.61 g/mol. Its IUPAC name is N-butyl-4-[2-(butylcarbamothioylamino)ethyl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-butyl-4-[2-(butylcarbamothioylamino)ethyl]piperazine-1-carbothioamide
PubChem CID3364960
Molecular FormulaC16H33N5S2
Molecular Weight359.61 g/mol
Exact Mass359.22
IUPAC NameN-butyl-4-[2-(butylcarbamothioylamino)ethyl]piperazine-1-carbothioamide
SMILESCCCCNC(=S)NCCN1CCN(C(=S)NCCCC)CC1
InChIInChI=1S/C16H33N5S2/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)
InChIKeyMFUXKQKSHIXHKZ-UHFFFAOYSA-N
XLogP1.54
TPSA42.57 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.61
LogP ≤ 51.54
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?
The IUPAC name of N-butyl-4-[2-(butylcarbamothioylamino)ethyl]piperazine-1-carbothioamide (CID 3364960) is N-butyl-4-[2-(butylcarbamothioylamino)ethyl]piperazine-1-carbothioamide.
What is the SMILES notation for N-butyl-4-[2-(butylcarbamothioylamino)ethyl]piperazine-1-carbothioamide?
The canonical SMILES for N-butyl-4-[2-(butylcarbamothioylamino)ethyl]piperazine-1-carbothioamide is CCCCNC(=S)NCCN1CCN(C(=S)NCCCC)CC1.
What is the InChIKey of N-butyl-4-[2-(butylcarbamothioylamino)ethyl]piperazine-1-carbothioamide?
The InChIKey is MFUXKQKSHIXHKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N5S2/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).
What are the key properties of N-butyl-4-[2-(butylcarbamothioylamino)ethyl]piperazine-1-carbothioamide?
N-butyl-4-[2-(butylcarbamothioylamino)ethyl]piperazine-1-carbothioamide has a molecular weight of 359.61 g/mol, XLogP of 1.54, 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 is sourced from PubChem (CID 3364960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).