carbamothioic S-acid;O-methyl carbamothioate;1-prop-2-enyl-4-propylpiperazine

C13H28N4O2S2 — CID 88690044

IUPACcarbamothioic S-acid;O-methyl carbamothioate;1-prop-2-enyl-4-propylpiperazine
SMILESC=CCN1CCN(CCC)CC1.COC(N)=S.NC(=O)S
InChIInChI=1S/C10H20N2.C2H5NOS.CH3NOS/c1-3-5-11-7-9-12(6-4-2)10-8-11;1-4-2(3)5;2-1(3)4/h3H,1,4-10H2,2H3;1H3,(H2,3,5);(H3,2,3,4)
InChIKeyQOOAHZPLYFROKK-UHFFFAOYSA-N
MW336.53 g/mol
LogP1.07
Rot. Bonds4

About carbamothioic S-acid;O-methyl carbamothioate;1-prop-2-enyl-4-propylpiperazine

carbamothioic S-acid;O-methyl carbamothioate;1-prop-2-enyl-4-propylpiperazine (PubChem CID 88690044) has the molecular formula C13H28N4O2S2 and a molecular weight of 336.53 g/mol. Its IUPAC name is carbamothioic S-acid;O-methyl carbamothioate;1-prop-2-enyl-4-propylpiperazine.

Molecular Properties

Compound Namecarbamothioic S-acid;O-methyl carbamothioate;1-prop-2-enyl-4-propylpiperazine
PubChem CID88690044
Molecular FormulaC13H28N4O2S2
Molecular Weight336.53 g/mol
Exact Mass336.17
IUPAC Namecarbamothioic S-acid;O-methyl carbamothioate;1-prop-2-enyl-4-propylpiperazine
SMILESC=CCN1CCN(CCC)CC1.COC(N)=S.NC(=O)S
InChIInChI=1S/C10H20N2.C2H5NOS.CH3NOS/c1-3-5-11-7-9-12(6-4-2)10-8-11;1-4-2(3)5;2-1(3)4/h3H,1,4-10H2,2H3;1H3,(H2,3,5);(H3,2,3,4)
InChIKeyQOOAHZPLYFROKK-UHFFFAOYSA-N
XLogP1.07
TPSA84.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.53
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(4-prop-2-enylpiperazin-1-yl)-2-(1-propylpiperidin-4-yl)ethanone
CID 131950880
1-prop-2-enylpiperidine;urea
CID 66978518
4-propylpiperazine-1-carboxamide
CID 16792615
2-(4-prop-2-enylpiperazin-1-yl)ethanol
CID 4739633
dimethyl (E)-2-(4-prop-2-enylpiperazin-1-yl)but-2-enedioate
CID 101413418
1-(4-prop-2-enylpiperazin-1-yl)pentan-1-one
CID 6466246
but-1-ene;bis(carbamothioic S-acid)
CID 87966489
5-(4-propylpiperazin-1-yl)pentanehydrazide
CID 63568646
ethane;2-ethenoxy-1-(4-propylpiperazin-1-yl)prop-2-en-1-one
CID 143432940
bis(O-methyl carbamothioate);prop-1-ene
CID 175031330
2-oxo-2-(4-prop-2-enylpiperazin-1-yl)acetic acid
CID 2050807
methyl 4-(methylamino)-1-propylpiperidine-4-carboxylate
CID 60787071

Frequently Asked Questions

What is the IUPAC name of carbamothioic S-acid;O-methyl carbamothioate;1-prop-2-enyl-4-propylpiperazine?
The IUPAC name of carbamothioic S-acid;O-methyl carbamothioate;1-prop-2-enyl-4-propylpiperazine (CID 88690044) is carbamothioic S-acid;O-methyl carbamothioate;1-prop-2-enyl-4-propylpiperazine.
What is the SMILES notation for carbamothioic S-acid;O-methyl carbamothioate;1-prop-2-enyl-4-propylpiperazine?
The canonical SMILES for carbamothioic S-acid;O-methyl carbamothioate;1-prop-2-enyl-4-propylpiperazine is C=CCN1CCN(CCC)CC1.COC(N)=S.NC(=O)S.
What is the InChIKey of carbamothioic S-acid;O-methyl carbamothioate;1-prop-2-enyl-4-propylpiperazine?
The InChIKey is QOOAHZPLYFROKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2.C2H5NOS.CH3NOS/c1-3-5-11-7-9-12(6-4-2)10-8-11;1-4-2(3)5;2-1(3)4/h3H,1,4-10H2,2H3;1H3,(H2,3,5);(H3,2,3,4).
What are the key properties of carbamothioic S-acid;O-methyl carbamothioate;1-prop-2-enyl-4-propylpiperazine?
carbamothioic S-acid;O-methyl carbamothioate;1-prop-2-enyl-4-propylpiperazine has a molecular weight of 336.53 g/mol, XLogP of 1.07, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbamothioic S-acid;O-methyl carbamothioate;1-prop-2-enyl-4-propylpiperazine is sourced from PubChem (CID 88690044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).