carbamothioic S-acid;3-carbamothioyloxypropane-1-sulfonic acid;methane

C7H20N2O5S3 — CID 173003952

IUPACcarbamothioic S-acid;3-carbamothioyloxypropane-1-sulfonic acid;methane
SMILESC.C.NC(=O)S.NC(=S)OCCCS(=O)(=O)O
InChIInChI=1S/C4H9NO4S2.CH3NOS.2CH4/c5-4(10)9-2-1-3-11(6,7)8;2-1(3)4;;/h1-3H2,(H2,5,10)(H,6,7,8);(H3,2,3,4);2*1H4
InChIKeyZSTIFLWCMNVDFL-UHFFFAOYSA-N
MW308.45 g/mol
LogP0.79
Rot. Bonds4

About carbamothioic S-acid;3-carbamothioyloxypropane-1-sulfonic acid;methane

carbamothioic S-acid;3-carbamothioyloxypropane-1-sulfonic acid;methane (PubChem CID 173003952) has the molecular formula C7H20N2O5S3 and a molecular weight of 308.45 g/mol. Its IUPAC name is carbamothioic S-acid;3-carbamothioyloxypropane-1-sulfonic acid;methane.

Molecular Properties

Compound Namecarbamothioic S-acid;3-carbamothioyloxypropane-1-sulfonic acid;methane
PubChem CID173003952
Molecular FormulaC7H20N2O5S3
Molecular Weight308.45 g/mol
Exact Mass308.05
IUPAC Namecarbamothioic S-acid;3-carbamothioyloxypropane-1-sulfonic acid;methane
SMILESC.C.NC(=O)S.NC(=S)OCCCS(=O)(=O)O
InChIInChI=1S/C4H9NO4S2.CH3NOS.2CH4/c5-4(10)9-2-1-3-11(6,7)8;2-1(3)4;;/h1-3H2,(H2,5,10)(H,6,7,8);(H3,2,3,4);2*1H4
InChIKeyZSTIFLWCMNVDFL-UHFFFAOYSA-N
XLogP0.79
TPSA132.71 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 50.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze carbamothioic S-acid;3-carbamothioyloxypropane-1-sulfonic acid;methane with MolForge

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

Launch Full Analysis

Related Compounds

carbamothioic S-acid;O-hexyl carbamothioate
CID 87854692
3-[(Z)-4-oxo-4-(3-sulfopropoxy)but-2-enoyl]oxypropane-1-sulfonic acid
CID 87428104
3-(2-sulfanylpropanoyloxy)propane-1-sulfonic acid
CID 57246058
carbamothioic S-acid;O-(2-cyanoethyl) carbamothioate;methane
CID 173440435
3-carbamimidoyloxypropane-1-sulfonic acid
CID 11715291
potassium 3-prop-2-enoyloxypropane-1-sulfonic acid
CID 22045911
3-(2,3,3-trimethylbutanoyloxy)propane-1-sulfonic acid
CID 89331027
4-(1,2,2-trifluoroethenoxy)butane-1-sulfonic acid
CID 175028087
3-chlorooxypropane-1-sulfonic acid
CID 22078943
2-(2-sulfoethoxycarbothioyloxy)ethanesulfonic acid
CID 4604060
CID 87593749
CID 87593749
2-methylidene-4-oxo-4-(3-sulfopropoxy)butanoic acid
CID 87485763

Frequently Asked Questions

What is the IUPAC name of carbamothioic S-acid;3-carbamothioyloxypropane-1-sulfonic acid;methane?
The IUPAC name of carbamothioic S-acid;3-carbamothioyloxypropane-1-sulfonic acid;methane (CID 173003952) is carbamothioic S-acid;3-carbamothioyloxypropane-1-sulfonic acid;methane.
What is the SMILES notation for carbamothioic S-acid;3-carbamothioyloxypropane-1-sulfonic acid;methane?
The canonical SMILES for carbamothioic S-acid;3-carbamothioyloxypropane-1-sulfonic acid;methane is C.C.NC(=O)S.NC(=S)OCCCS(=O)(=O)O.
What is the InChIKey of carbamothioic S-acid;3-carbamothioyloxypropane-1-sulfonic acid;methane?
The InChIKey is ZSTIFLWCMNVDFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO4S2.CH3NOS.2CH4/c5-4(10)9-2-1-3-11(6,7)8;2-1(3)4;;/h1-3H2,(H2,5,10)(H,6,7,8);(H3,2,3,4);2*1H4.
What are the key properties of carbamothioic S-acid;3-carbamothioyloxypropane-1-sulfonic acid;methane?
carbamothioic S-acid;3-carbamothioyloxypropane-1-sulfonic acid;methane has a molecular weight of 308.45 g/mol, XLogP of 0.79, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbamothioic S-acid;3-carbamothioyloxypropane-1-sulfonic acid;methane is sourced from PubChem (CID 173003952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).