carbamothioic S-acid;O-methyl carbamothioate;N-propylacetamide

C8H19N3O3S2 — CID 88780943

IUPACcarbamothioic S-acid;O-methyl carbamothioate;N-propylacetamide
SMILESCCCNC(C)=O.COC(N)=S.NC(=O)S
InChIInChI=1S/C5H11NO.C2H5NOS.CH3NOS/c1-3-4-6-5(2)7;1-4-2(3)5;2-1(3)4/h3-4H2,1-2H3,(H,6,7);1H3,(H2,3,5);(H3,2,3,4)
InChIKeyDZTRCGGNLOUQTP-UHFFFAOYSA-N
MW269.39 g/mol
LogP0.40
Rot. Bonds2

About carbamothioic S-acid;O-methyl carbamothioate;N-propylacetamide

carbamothioic S-acid;O-methyl carbamothioate;N-propylacetamide (PubChem CID 88780943) has the molecular formula C8H19N3O3S2 and a molecular weight of 269.39 g/mol. Its IUPAC name is carbamothioic S-acid;O-methyl carbamothioate;N-propylacetamide.

Molecular Properties

Compound Namecarbamothioic S-acid;O-methyl carbamothioate;N-propylacetamide
PubChem CID88780943
Molecular FormulaC8H19N3O3S2
Molecular Weight269.39 g/mol
Exact Mass269.09
IUPAC Namecarbamothioic S-acid;O-methyl carbamothioate;N-propylacetamide
SMILESCCCNC(C)=O.COC(N)=S.NC(=O)S
InChIInChI=1S/C5H11NO.C2H5NOS.CH3NOS/c1-3-4-6-5(2)7;1-4-2(3)5;2-1(3)4/h3-4H2,1-2H3,(H,6,7);1H3,(H2,3,5);(H3,2,3,4)
InChIKeyDZTRCGGNLOUQTP-UHFFFAOYSA-N
XLogP0.40
TPSA107.44 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 50.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

N-methylacetamide;N-propylacetamide
CID 160752156
carbamothioic S-acid;N,N-dimethylacetamide;O-methyl carbamothioate
CID 88607211
carbamothioic S-acid;O-methyl carbamothioate;N-propan-2-ylacetamide
CID 88735839
carbamothioic S-acid;O-methyl N-hexylcarbamothioate
CID 88706477
N-(2-aminoethyl)methanesulfonamide;N-propylacetamide
CID 161235509
methyl 2-(propylcarbamothioylamino)propanoate
CID 116507684
O-(2-acetamidoethyl) 3-oxohexanethioate
CID 135389850
4-acetamido-N-[4-oxo-4-[[4-oxo-4-[[4-oxo-4-(propylamino)butyl]amino]butyl]amino]butyl]butanamide
CID 71430120
carbamodithioic acid;N-hydroxyacetamide
CID 174762397
2-[2-(propylcarbamothioylamino)ethoxy]acetamide
CID 106235159
carbamothioic S-acid;O-methyl N-(3-methoxypropyl)carbamothioate
CID 88720179
N-(2-aminoethyl)acetamide;ethanamine
CID 142425997

Frequently Asked Questions

What is the IUPAC name of carbamothioic S-acid;O-methyl carbamothioate;N-propylacetamide?
The IUPAC name of carbamothioic S-acid;O-methyl carbamothioate;N-propylacetamide (CID 88780943) is carbamothioic S-acid;O-methyl carbamothioate;N-propylacetamide.
What is the SMILES notation for carbamothioic S-acid;O-methyl carbamothioate;N-propylacetamide?
The canonical SMILES for carbamothioic S-acid;O-methyl carbamothioate;N-propylacetamide is CCCNC(C)=O.COC(N)=S.NC(=O)S.
What is the InChIKey of carbamothioic S-acid;O-methyl carbamothioate;N-propylacetamide?
The InChIKey is DZTRCGGNLOUQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO.C2H5NOS.CH3NOS/c1-3-4-6-5(2)7;1-4-2(3)5;2-1(3)4/h3-4H2,1-2H3,(H,6,7);1H3,(H2,3,5);(H3,2,3,4).
What are the key properties of carbamothioic S-acid;O-methyl carbamothioate;N-propylacetamide?
carbamothioic S-acid;O-methyl carbamothioate;N-propylacetamide has a molecular weight of 269.39 g/mol, XLogP of 0.40, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbamothioic S-acid;O-methyl carbamothioate;N-propylacetamide is sourced from PubChem (CID 88780943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).