carbamothioic S-acid;N,N-dimethylacetamide;O-methyl carbamothioate

C7H17N3O3S2 — CID 88607211

IUPACcarbamothioic S-acid;N,N-dimethylacetamide;O-methyl carbamothioate
SMILESCC(=O)N(C)C.COC(N)=S.NC(=O)S
InChIInChI=1S/C4H9NO.C2H5NOS.CH3NOS/c1-4(6)5(2)3;1-4-2(3)5;2-1(3)4/h1-3H3;1H3,(H2,3,5);(H3,2,3,4)
InChIKeyXOCOMHBCIVFGIL-UHFFFAOYSA-N
MW255.36 g/mol
LogP-0.03
Rot. Bonds

About carbamothioic S-acid;N,N-dimethylacetamide;O-methyl carbamothioate

carbamothioic S-acid;N,N-dimethylacetamide;O-methyl carbamothioate (PubChem CID 88607211) has the molecular formula C7H17N3O3S2 and a molecular weight of 255.36 g/mol. Its IUPAC name is carbamothioic S-acid;N,N-dimethylacetamide;O-methyl carbamothioate.

Molecular Properties

Compound Namecarbamothioic S-acid;N,N-dimethylacetamide;O-methyl carbamothioate
PubChem CID88607211
Molecular FormulaC7H17N3O3S2
Molecular Weight255.36 g/mol
Exact Mass255.07
IUPAC Namecarbamothioic S-acid;N,N-dimethylacetamide;O-methyl carbamothioate
SMILESCC(=O)N(C)C.COC(N)=S.NC(=O)S
InChIInChI=1S/C4H9NO.C2H5NOS.CH3NOS/c1-4(6)5(2)3;1-4-2(3)5;2-1(3)4/h1-3H3;1H3,(H2,3,5);(H3,2,3,4)
InChIKeyXOCOMHBCIVFGIL-UHFFFAOYSA-N
XLogP-0.03
TPSA98.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 5-0.03
H-Bond Donors ≤ 53
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'}

Analyze carbamothioic S-acid;N,N-dimethylacetamide;O-methyl carbamothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of carbamothioic S-acid;N,N-dimethylacetamide;O-methyl carbamothioate?
The IUPAC name of carbamothioic S-acid;N,N-dimethylacetamide;O-methyl carbamothioate (CID 88607211) is carbamothioic S-acid;N,N-dimethylacetamide;O-methyl carbamothioate.
What is the SMILES notation for carbamothioic S-acid;N,N-dimethylacetamide;O-methyl carbamothioate?
The canonical SMILES for carbamothioic S-acid;N,N-dimethylacetamide;O-methyl carbamothioate is CC(=O)N(C)C.COC(N)=S.NC(=O)S.
What is the InChIKey of carbamothioic S-acid;N,N-dimethylacetamide;O-methyl carbamothioate?
The InChIKey is XOCOMHBCIVFGIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO.C2H5NOS.CH3NOS/c1-4(6)5(2)3;1-4-2(3)5;2-1(3)4/h1-3H3;1H3,(H2,3,5);(H3,2,3,4).
What are the key properties of carbamothioic S-acid;N,N-dimethylacetamide;O-methyl carbamothioate?
carbamothioic S-acid;N,N-dimethylacetamide;O-methyl carbamothioate has a molecular weight of 255.36 g/mol, XLogP of -0.03, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbamothioic S-acid;N,N-dimethylacetamide;O-methyl carbamothioate is sourced from PubChem (CID 88607211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).