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

C18H38N6S2 — CID 102045403

IUPAC1-propyl-3-[3-[4-[3-(propylcarbamothioylamino)propyl]piperazin-1-yl]propyl]thiourea
SMILESCCCNC(=S)NCCCN1CCN(CCCNC(=S)NCCC)CC1
InChIInChI=1S/C18H38N6S2/c1-3-7-19-17(25)21-9-5-11-23-13-15-24(16-14-23)12-6-10-22-18(26)20-8-4-2/h3-16H2,1-2H3,(H2,19,21,25)(H2,20,22,26)
InChIKeyHZMUWDGAHSDYEZ-UHFFFAOYSA-N
MW402.68 g/mol
LogP1.13
Rot. Bonds12

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

1-propyl-3-[3-[4-[3-(propylcarbamothioylamino)propyl]piperazin-1-yl]propyl]thiourea (PubChem CID 102045403) has the molecular formula C18H38N6S2 and a molecular weight of 402.68 g/mol. Its IUPAC name is 1-propyl-3-[3-[4-[3-(propylcarbamothioylamino)propyl]piperazin-1-yl]propyl]thiourea.

Molecular Properties

Compound Name1-propyl-3-[3-[4-[3-(propylcarbamothioylamino)propyl]piperazin-1-yl]propyl]thiourea
PubChem CID102045403
Molecular FormulaC18H38N6S2
Molecular Weight402.68 g/mol
Exact Mass402.26
IUPAC Name1-propyl-3-[3-[4-[3-(propylcarbamothioylamino)propyl]piperazin-1-yl]propyl]thiourea
SMILESCCCNC(=S)NCCCN1CCN(CCCNC(=S)NCCC)CC1
InChIInChI=1S/C18H38N6S2/c1-3-7-19-17(25)21-9-5-11-23-13-15-24(16-14-23)12-6-10-22-18(26)20-8-4-2/h3-16H2,1-2H3,(H2,19,21,25)(H2,20,22,26)
InChIKeyHZMUWDGAHSDYEZ-UHFFFAOYSA-N
XLogP1.13
TPSA54.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.68
LogP ≤ 51.13
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-propyl-3-[3-[4-[3-(propylcarbamothioylamino)propyl]piperazin-1-yl]propyl]thiourea?
The IUPAC name of 1-propyl-3-[3-[4-[3-(propylcarbamothioylamino)propyl]piperazin-1-yl]propyl]thiourea (CID 102045403) is 1-propyl-3-[3-[4-[3-(propylcarbamothioylamino)propyl]piperazin-1-yl]propyl]thiourea.
What is the SMILES notation for 1-propyl-3-[3-[4-[3-(propylcarbamothioylamino)propyl]piperazin-1-yl]propyl]thiourea?
The canonical SMILES for 1-propyl-3-[3-[4-[3-(propylcarbamothioylamino)propyl]piperazin-1-yl]propyl]thiourea is CCCNC(=S)NCCCN1CCN(CCCNC(=S)NCCC)CC1.
What is the InChIKey of 1-propyl-3-[3-[4-[3-(propylcarbamothioylamino)propyl]piperazin-1-yl]propyl]thiourea?
The InChIKey is HZMUWDGAHSDYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38N6S2/c1-3-7-19-17(25)21-9-5-11-23-13-15-24(16-14-23)12-6-10-22-18(26)20-8-4-2/h3-16H2,1-2H3,(H2,19,21,25)(H2,20,22,26).
What are the key properties of 1-propyl-3-[3-[4-[3-(propylcarbamothioylamino)propyl]piperazin-1-yl]propyl]thiourea?
1-propyl-3-[3-[4-[3-(propylcarbamothioylamino)propyl]piperazin-1-yl]propyl]thiourea has a molecular weight of 402.68 g/mol, XLogP of 1.13, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-3-[3-[4-[3-(propylcarbamothioylamino)propyl]piperazin-1-yl]propyl]thiourea is sourced from PubChem (CID 102045403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).