1-tert-butyl-3-[3-[4-[3-(tert-butylcarbamothioylamino)propyl]piperazin-1-yl]propyl]thiourea

C20H42N6S2 — CID 102045402

IUPAC1-tert-butyl-3-[3-[4-[3-(tert-butylcarbamothioylamino)propyl]piperazin-1-yl]propyl]thiourea
SMILESCC(C)(C)NC(=S)NCCCN1CCN(CCCNC(=S)NC(C)(C)C)CC1
InChIInChI=1S/C20H42N6S2/c1-19(2,3)23-17(27)21-9-7-11-25-13-15-26(16-14-25)12-8-10-22-18(28)24-20(4,5)6/h7-16H2,1-6H3,(H2,21,23,27)(H2,22,24,28)
InChIKeyJNPTVCOZKGGPKE-UHFFFAOYSA-N
MW430.73 g/mol
LogP1.91
Rot. Bonds8

About 1-tert-butyl-3-[3-[4-[3-(tert-butylcarbamothioylamino)propyl]piperazin-1-yl]propyl]thiourea

1-tert-butyl-3-[3-[4-[3-(tert-butylcarbamothioylamino)propyl]piperazin-1-yl]propyl]thiourea (PubChem CID 102045402) has the molecular formula C20H42N6S2 and a molecular weight of 430.73 g/mol. Its IUPAC name is 1-tert-butyl-3-[3-[4-[3-(tert-butylcarbamothioylamino)propyl]piperazin-1-yl]propyl]thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-[3-[4-[3-(tert-butylcarbamothioylamino)propyl]piperazin-1-yl]propyl]thiourea
PubChem CID102045402
Molecular FormulaC20H42N6S2
Molecular Weight430.73 g/mol
Exact Mass430.29
IUPAC Name1-tert-butyl-3-[3-[4-[3-(tert-butylcarbamothioylamino)propyl]piperazin-1-yl]propyl]thiourea
SMILESCC(C)(C)NC(=S)NCCCN1CCN(CCCNC(=S)NC(C)(C)C)CC1
InChIInChI=1S/C20H42N6S2/c1-19(2,3)23-17(27)21-9-7-11-25-13-15-26(16-14-25)12-8-10-22-18(28)24-20(4,5)6/h7-16H2,1-6H3,(H2,21,23,27)(H2,22,24,28)
InChIKeyJNPTVCOZKGGPKE-UHFFFAOYSA-N
XLogP1.91
TPSA54.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.73
LogP ≤ 51.91
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-tert-butyl-3-[3-[4-[3-(tert-butylcarbamothioylamino)propyl]piperazin-1-yl]propyl]thiourea?
The IUPAC name of 1-tert-butyl-3-[3-[4-[3-(tert-butylcarbamothioylamino)propyl]piperazin-1-yl]propyl]thiourea (CID 102045402) is 1-tert-butyl-3-[3-[4-[3-(tert-butylcarbamothioylamino)propyl]piperazin-1-yl]propyl]thiourea.
What is the SMILES notation for 1-tert-butyl-3-[3-[4-[3-(tert-butylcarbamothioylamino)propyl]piperazin-1-yl]propyl]thiourea?
The canonical SMILES for 1-tert-butyl-3-[3-[4-[3-(tert-butylcarbamothioylamino)propyl]piperazin-1-yl]propyl]thiourea is CC(C)(C)NC(=S)NCCCN1CCN(CCCNC(=S)NC(C)(C)C)CC1.
What is the InChIKey of 1-tert-butyl-3-[3-[4-[3-(tert-butylcarbamothioylamino)propyl]piperazin-1-yl]propyl]thiourea?
The InChIKey is JNPTVCOZKGGPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42N6S2/c1-19(2,3)23-17(27)21-9-7-11-25-13-15-26(16-14-25)12-8-10-22-18(28)24-20(4,5)6/h7-16H2,1-6H3,(H2,21,23,27)(H2,22,24,28).
What are the key properties of 1-tert-butyl-3-[3-[4-[3-(tert-butylcarbamothioylamino)propyl]piperazin-1-yl]propyl]thiourea?
1-tert-butyl-3-[3-[4-[3-(tert-butylcarbamothioylamino)propyl]piperazin-1-yl]propyl]thiourea has a molecular weight of 430.73 g/mol, XLogP of 1.91, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[3-[4-[3-(tert-butylcarbamothioylamino)propyl]piperazin-1-yl]propyl]thiourea is sourced from PubChem (CID 102045402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).