1-pentyl-3-[3-[4-[3-(pentylcarbamothioylamino)propyl]piperazin-1-yl]propyl]thiourea

C22H46N6S2 — CID 102045400

IUPAC1-pentyl-3-[3-[4-[3-(pentylcarbamothioylamino)propyl]piperazin-1-yl]propyl]thiourea
SMILESCCCCCNC(=S)NCCCN1CCN(CCCNC(=S)NCCCCC)CC1
InChIInChI=1S/C22H46N6S2/c1-3-5-7-11-23-21(29)25-13-9-15-27-17-19-28(20-18-27)16-10-14-26-22(30)24-12-8-6-4-2/h3-20H2,1-2H3,(H2,23,25,29)(H2,24,26,30)
InChIKeyIUJPCEWMGXKJFA-UHFFFAOYSA-N
MW458.79 g/mol
LogP2.69
Rot. Bonds16

About 1-pentyl-3-[3-[4-[3-(pentylcarbamothioylamino)propyl]piperazin-1-yl]propyl]thiourea

1-pentyl-3-[3-[4-[3-(pentylcarbamothioylamino)propyl]piperazin-1-yl]propyl]thiourea (PubChem CID 102045400) has the molecular formula C22H46N6S2 and a molecular weight of 458.79 g/mol. Its IUPAC name is 1-pentyl-3-[3-[4-[3-(pentylcarbamothioylamino)propyl]piperazin-1-yl]propyl]thiourea.

Molecular Properties

Compound Name1-pentyl-3-[3-[4-[3-(pentylcarbamothioylamino)propyl]piperazin-1-yl]propyl]thiourea
PubChem CID102045400
Molecular FormulaC22H46N6S2
Molecular Weight458.79 g/mol
Exact Mass458.32
IUPAC Name1-pentyl-3-[3-[4-[3-(pentylcarbamothioylamino)propyl]piperazin-1-yl]propyl]thiourea
SMILESCCCCCNC(=S)NCCCN1CCN(CCCNC(=S)NCCCCC)CC1
InChIInChI=1S/C22H46N6S2/c1-3-5-7-11-23-21(29)25-13-9-15-27-17-19-28(20-18-27)16-10-14-26-22(30)24-12-8-6-4-2/h3-20H2,1-2H3,(H2,23,25,29)(H2,24,26,30)
InChIKeyIUJPCEWMGXKJFA-UHFFFAOYSA-N
XLogP2.69
TPSA54.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.79
LogP ≤ 52.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 1-pentyl-3-[3-[4-[3-(pentylcarbamothioylamino)propyl]piperazin-1-yl]propyl]thiourea?
The IUPAC name of 1-pentyl-3-[3-[4-[3-(pentylcarbamothioylamino)propyl]piperazin-1-yl]propyl]thiourea (CID 102045400) is 1-pentyl-3-[3-[4-[3-(pentylcarbamothioylamino)propyl]piperazin-1-yl]propyl]thiourea.
What is the SMILES notation for 1-pentyl-3-[3-[4-[3-(pentylcarbamothioylamino)propyl]piperazin-1-yl]propyl]thiourea?
The canonical SMILES for 1-pentyl-3-[3-[4-[3-(pentylcarbamothioylamino)propyl]piperazin-1-yl]propyl]thiourea is CCCCCNC(=S)NCCCN1CCN(CCCNC(=S)NCCCCC)CC1.
What is the InChIKey of 1-pentyl-3-[3-[4-[3-(pentylcarbamothioylamino)propyl]piperazin-1-yl]propyl]thiourea?
The InChIKey is IUJPCEWMGXKJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H46N6S2/c1-3-5-7-11-23-21(29)25-13-9-15-27-17-19-28(20-18-27)16-10-14-26-22(30)24-12-8-6-4-2/h3-20H2,1-2H3,(H2,23,25,29)(H2,24,26,30).
What are the key properties of 1-pentyl-3-[3-[4-[3-(pentylcarbamothioylamino)propyl]piperazin-1-yl]propyl]thiourea?
1-pentyl-3-[3-[4-[3-(pentylcarbamothioylamino)propyl]piperazin-1-yl]propyl]thiourea has a molecular weight of 458.79 g/mol, XLogP of 2.69, 16 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentyl-3-[3-[4-[3-(pentylcarbamothioylamino)propyl]piperazin-1-yl]propyl]thiourea is sourced from PubChem (CID 102045400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).