carbamothioic S-acid;dimethylcarbamothioic S-acid;prop-1-yne

C7H14N2O2S2 — CID 88767492

IUPACcarbamothioic S-acid;dimethylcarbamothioic S-acid;prop-1-yne
SMILESC#CC.CN(C)C(=O)S.NC(=O)S
InChIInChI=1S/C3H7NOS.C3H4.CH3NOS/c1-4(2)3(5)6;1-3-2;2-1(3)4/h1-2H3,(H,5,6);1H,2H3;(H3,2,3,4)
InChIKeyRSYJOQMVDASRNF-UHFFFAOYSA-N
MW222.33 g/mol
LogP1.23
Rot. Bonds

About carbamothioic S-acid;dimethylcarbamothioic S-acid;prop-1-yne

carbamothioic S-acid;dimethylcarbamothioic S-acid;prop-1-yne (PubChem CID 88767492) has the molecular formula C7H14N2O2S2 and a molecular weight of 222.33 g/mol. Its IUPAC name is carbamothioic S-acid;dimethylcarbamothioic S-acid;prop-1-yne.

Molecular Properties

Compound Namecarbamothioic S-acid;dimethylcarbamothioic S-acid;prop-1-yne
PubChem CID88767492
Molecular FormulaC7H14N2O2S2
Molecular Weight222.33 g/mol
Exact Mass222.05
IUPAC Namecarbamothioic S-acid;dimethylcarbamothioic S-acid;prop-1-yne
SMILESC#CC.CN(C)C(=O)S.NC(=O)S
InChIInChI=1S/C3H7NOS.C3H4.CH3NOS/c1-4(2)3(5)6;1-3-2;2-1(3)4/h1-2H3,(H,5,6);1H,2H3;(H3,2,3,4)
InChIKeyRSYJOQMVDASRNF-UHFFFAOYSA-N
XLogP1.23
TPSA63.40 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of carbamothioic S-acid;dimethylcarbamothioic S-acid;prop-1-yne?
The IUPAC name of carbamothioic S-acid;dimethylcarbamothioic S-acid;prop-1-yne (CID 88767492) is carbamothioic S-acid;dimethylcarbamothioic S-acid;prop-1-yne.
What is the SMILES notation for carbamothioic S-acid;dimethylcarbamothioic S-acid;prop-1-yne?
The canonical SMILES for carbamothioic S-acid;dimethylcarbamothioic S-acid;prop-1-yne is C#CC.CN(C)C(=O)S.NC(=O)S.
What is the InChIKey of carbamothioic S-acid;dimethylcarbamothioic S-acid;prop-1-yne?
The InChIKey is RSYJOQMVDASRNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7NOS.C3H4.CH3NOS/c1-4(2)3(5)6;1-3-2;2-1(3)4/h1-2H3,(H,5,6);1H,2H3;(H3,2,3,4).
What are the key properties of carbamothioic S-acid;dimethylcarbamothioic S-acid;prop-1-yne?
carbamothioic S-acid;dimethylcarbamothioic S-acid;prop-1-yne has a molecular weight of 222.33 g/mol, XLogP of 1.23, 0 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carbamothioic S-acid;dimethylcarbamothioic S-acid;prop-1-yne is sourced from PubChem (CID 88767492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).