(carbamothioylamino) propane-1-sulfonate

C4H10N2O3S2 — CID 166611119

IUPAC(carbamothioylamino) propane-1-sulfonate
SMILESCCCS(=O)(=O)ONC(N)=S
InChIInChI=1S/C4H10N2O3S2/c1-2-3-11(7,8)9-6-4(5)10/h2-3H2,1H3,(H3,5,6,10)
InChIKeyKDORIUJSDJJFCR-UHFFFAOYSA-N
MW198.27 g/mol
LogP-0.51
Rot. Bonds4

About (carbamothioylamino) propane-1-sulfonate

(carbamothioylamino) propane-1-sulfonate (PubChem CID 166611119) has the molecular formula C4H10N2O3S2 and a molecular weight of 198.27 g/mol. Its IUPAC name is (carbamothioylamino) propane-1-sulfonate.

Molecular Properties

Compound Name(carbamothioylamino) propane-1-sulfonate
PubChem CID166611119
Molecular FormulaC4H10N2O3S2
Molecular Weight198.27 g/mol
Exact Mass198.01
IUPAC Name(carbamothioylamino) propane-1-sulfonate
SMILESCCCS(=O)(=O)ONC(N)=S
InChIInChI=1S/C4H10N2O3S2/c1-2-3-11(7,8)9-6-4(5)10/h2-3H2,1H3,(H3,5,6,10)
InChIKeyKDORIUJSDJJFCR-UHFFFAOYSA-N
XLogP-0.51
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (carbamothioylamino) propane-1-sulfonate?
The IUPAC name of (carbamothioylamino) propane-1-sulfonate (CID 166611119) is (carbamothioylamino) propane-1-sulfonate.
What is the SMILES notation for (carbamothioylamino) propane-1-sulfonate?
The canonical SMILES for (carbamothioylamino) propane-1-sulfonate is CCCS(=O)(=O)ONC(N)=S.
What is the InChIKey of (carbamothioylamino) propane-1-sulfonate?
The InChIKey is KDORIUJSDJJFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10N2O3S2/c1-2-3-11(7,8)9-6-4(5)10/h2-3H2,1H3,(H3,5,6,10).
What are the key properties of (carbamothioylamino) propane-1-sulfonate?
(carbamothioylamino) propane-1-sulfonate has a molecular weight of 198.27 g/mol, XLogP of -0.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (carbamothioylamino) propane-1-sulfonate is sourced from PubChem (CID 166611119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).