4-(1-amino-1-sulfanylidenebutan-2-yl)-N-propylpiperazine-1-carboxamide

C12H24N4OS — CID 63344139

IUPAC4-(1-amino-1-sulfanylidenebutan-2-yl)-N-propylpiperazine-1-carboxamide
SMILESCCCNC(=O)N1CCN(C(CC)C(N)=S)CC1
InChIInChI=1S/C12H24N4OS/c1-3-5-14-12(17)16-8-6-15(7-9-16)10(4-2)11(13)18/h10H,3-9H2,1-2H3,(H2,13,18)(H,14,17)
InChIKeyMTNRIPIWNOKABG-UHFFFAOYSA-N
MW272.42 g/mol
LogP0.79
Rot. Bonds5

About 4-(1-amino-1-sulfanylidenebutan-2-yl)-N-propylpiperazine-1-carboxamide

4-(1-amino-1-sulfanylidenebutan-2-yl)-N-propylpiperazine-1-carboxamide (PubChem CID 63344139) has the molecular formula C12H24N4OS and a molecular weight of 272.42 g/mol. Its IUPAC name is 4-(1-amino-1-sulfanylidenebutan-2-yl)-N-propylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-(1-amino-1-sulfanylidenebutan-2-yl)-N-propylpiperazine-1-carboxamide
PubChem CID63344139
Molecular FormulaC12H24N4OS
Molecular Weight272.42 g/mol
Exact Mass272.17
IUPAC Name4-(1-amino-1-sulfanylidenebutan-2-yl)-N-propylpiperazine-1-carboxamide
SMILESCCCNC(=O)N1CCN(C(CC)C(N)=S)CC1
InChIInChI=1S/C12H24N4OS/c1-3-5-14-12(17)16-8-6-15(7-9-16)10(4-2)11(13)18/h10H,3-9H2,1-2H3,(H2,13,18)(H,14,17)
InChIKeyMTNRIPIWNOKABG-UHFFFAOYSA-N
XLogP0.79
TPSA61.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.42
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-butanoylpiperazin-1-yl)butanethioamide
CID 63340184
4-(1-amino-1-oxopropan-2-yl)-N-propylpiperazine-1-carboxamide
CID 110750008
4-(1-amino-1-hydroxyiminopentan-2-yl)-N-propylpiperazine-1-carboxamide
CID 77012597
2-[4-(1-amino-1-sulfanylidenebutan-2-yl)piperazin-1-yl]butanamide
CID 63341754
ethyl 4-(1-amino-1-sulfanylidenebutan-2-yl)piperazine-1-carboxylate
CID 63344052
4-(1-amino-1-sulfanylidenebutan-2-yl)-N-phenylpiperazine-1-carboxamide
CID 63344009
4-(1-amino-1-sulfanylidenepentan-2-yl)-N-tert-butylpiperazine-1-carboxamide
CID 63341503
2-[4-(1-amino-1-sulfanylidenebutan-2-yl)piperazin-1-yl]pentanoic acid
CID 83041982
2-[4-(1-amino-1-sulfanylidenebutan-2-yl)piperazin-1-yl]acetamide
CID 63341842
2-[4-(2-cyclopropylacetyl)piperazin-1-yl]butanethioamide
CID 63340075
2-[4-[2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]butanethioamide
CID 82888621
2-[4-(oxane-3-carbonyl)piperazin-1-yl]butanethioamide
CID 63340411

Frequently Asked Questions

What is the IUPAC name of 4-(1-amino-1-sulfanylidenebutan-2-yl)-N-propylpiperazine-1-carboxamide?
The IUPAC name of 4-(1-amino-1-sulfanylidenebutan-2-yl)-N-propylpiperazine-1-carboxamide (CID 63344139) is 4-(1-amino-1-sulfanylidenebutan-2-yl)-N-propylpiperazine-1-carboxamide.
What is the SMILES notation for 4-(1-amino-1-sulfanylidenebutan-2-yl)-N-propylpiperazine-1-carboxamide?
The canonical SMILES for 4-(1-amino-1-sulfanylidenebutan-2-yl)-N-propylpiperazine-1-carboxamide is CCCNC(=O)N1CCN(C(CC)C(N)=S)CC1.
What is the InChIKey of 4-(1-amino-1-sulfanylidenebutan-2-yl)-N-propylpiperazine-1-carboxamide?
The InChIKey is MTNRIPIWNOKABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N4OS/c1-3-5-14-12(17)16-8-6-15(7-9-16)10(4-2)11(13)18/h10H,3-9H2,1-2H3,(H2,13,18)(H,14,17).
What are the key properties of 4-(1-amino-1-sulfanylidenebutan-2-yl)-N-propylpiperazine-1-carboxamide?
4-(1-amino-1-sulfanylidenebutan-2-yl)-N-propylpiperazine-1-carboxamide has a molecular weight of 272.42 g/mol, XLogP of 0.79, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-amino-1-sulfanylidenebutan-2-yl)-N-propylpiperazine-1-carboxamide is sourced from PubChem (CID 63344139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).