carbamothioic S-acid;O-methyl carbamothioate;N-propan-2-ylacetamide

C8H19N3O3S2 — CID 88735839

IUPACcarbamothioic S-acid;O-methyl carbamothioate;N-propan-2-ylacetamide
SMILESCC(=O)NC(C)C.COC(N)=S.NC(=O)S
InChIInChI=1S/C5H11NO.C2H5NOS.CH3NOS/c1-4(2)6-5(3)7;1-4-2(3)5;2-1(3)4/h4H,1-3H3,(H,6,7);1H3,(H2,3,5);(H3,2,3,4)
InChIKeyNMHNJKKLKJLYSR-UHFFFAOYSA-N
MW269.39 g/mol
LogP0.40
Rot. Bonds1

About carbamothioic S-acid;O-methyl carbamothioate;N-propan-2-ylacetamide

carbamothioic S-acid;O-methyl carbamothioate;N-propan-2-ylacetamide (PubChem CID 88735839) 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-propan-2-ylacetamide.

Molecular Properties

Compound Namecarbamothioic S-acid;O-methyl carbamothioate;N-propan-2-ylacetamide
PubChem CID88735839
Molecular FormulaC8H19N3O3S2
Molecular Weight269.39 g/mol
Exact Mass269.09
IUPAC Namecarbamothioic S-acid;O-methyl carbamothioate;N-propan-2-ylacetamide
SMILESCC(=O)NC(C)C.COC(N)=S.NC(=O)S
InChIInChI=1S/C5H11NO.C2H5NOS.CH3NOS/c1-4(2)6-5(3)7;1-4-2(3)5;2-1(3)4/h4H,1-3H3,(H,6,7);1H3,(H2,3,5);(H3,2,3,4)
InChIKeyNMHNJKKLKJLYSR-UHFFFAOYSA-N
XLogP0.40
TPSA107.44 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
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

carbamothioic S-acid;N,N-dimethylacetamide;O-methyl carbamothioate
CID 88607211
carbamothioic S-acid;O-methyl carbamothioate;N-propylacetamide
CID 88780943
methyl (2R)-2-acetamidopropanoate
CID 6951031
(1-methoxy-1-oxopropan-2-yl)carbamodithioic acid
CID 102077472
carbamodithioic acid;N-hydroxyacetamide
CID 174762397
bismuthane;bis(O-methyl carbamothioate)
CID 172996022
iron;bis(O-methyl carbamothioate)
CID 87395326
azane;O-methyl carbamothioate
CID 162314519
carbamothioic S-acid;carbamothioyl ethaneperoxoate
CID 88762129
methyl (2R)-2-[[(2R)-2-[[(2R)-2-acetamidopropanoyl]amino]propanoyl]amino]propanoate
CID 36688580
propan-2-ylcarbamothioic S-acid
CID 13025506
propan-2-amine;propan-2-ylcarbamodithioic acid
CID 5355267

Frequently Asked Questions

What is the IUPAC name of carbamothioic S-acid;O-methyl carbamothioate;N-propan-2-ylacetamide?
The IUPAC name of carbamothioic S-acid;O-methyl carbamothioate;N-propan-2-ylacetamide (CID 88735839) is carbamothioic S-acid;O-methyl carbamothioate;N-propan-2-ylacetamide.
What is the SMILES notation for carbamothioic S-acid;O-methyl carbamothioate;N-propan-2-ylacetamide?
The canonical SMILES for carbamothioic S-acid;O-methyl carbamothioate;N-propan-2-ylacetamide is CC(=O)NC(C)C.COC(N)=S.NC(=O)S.
What is the InChIKey of carbamothioic S-acid;O-methyl carbamothioate;N-propan-2-ylacetamide?
The InChIKey is NMHNJKKLKJLYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO.C2H5NOS.CH3NOS/c1-4(2)6-5(3)7;1-4-2(3)5;2-1(3)4/h4H,1-3H3,(H,6,7);1H3,(H2,3,5);(H3,2,3,4).
What are the key properties of carbamothioic S-acid;O-methyl carbamothioate;N-propan-2-ylacetamide?
carbamothioic S-acid;O-methyl carbamothioate;N-propan-2-ylacetamide has a molecular weight of 269.39 g/mol, XLogP of 0.40, 1 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-propan-2-ylacetamide is sourced from PubChem (CID 88735839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).