S-methanidyl N-(diisocyanatomethyl)carbamothioate;tungsten

C5H4N3O3SW- — CID 58798371

IUPACS-methanidyl N-(diisocyanatomethyl)carbamothioate;tungsten
SMILES[CH2-]SC(=O)NC(N=C=O)N=C=O.[W]
InChIInChI=1S/C5H4N3O3S.W/c1-12-5(11)8-4(6-2-9)7-3-10;/h4H,1H2,(H,8,11);/q-1;
InChIKeyRNNCNVLTNZENOD-UHFFFAOYSA-N
MW370.01 g/mol
LogP0.17
Rot. Bonds3

About S-methanidyl N-(diisocyanatomethyl)carbamothioate;tungsten

S-methanidyl N-(diisocyanatomethyl)carbamothioate;tungsten (PubChem CID 58798371) has the molecular formula C5H4N3O3SW- and a molecular weight of 370.01 g/mol. Its IUPAC name is S-methanidyl N-(diisocyanatomethyl)carbamothioate;tungsten.

Molecular Properties

Compound NameS-methanidyl N-(diisocyanatomethyl)carbamothioate;tungsten
PubChem CID58798371
Molecular FormulaC5H4N3O3SW-
Molecular Weight370.01 g/mol
Exact Mass369.95
IUPAC NameS-methanidyl N-(diisocyanatomethyl)carbamothioate;tungsten
SMILES[CH2-]SC(=O)NC(N=C=O)N=C=O.[W]
InChIInChI=1S/C5H4N3O3S.W/c1-12-5(11)8-4(6-2-9)7-3-10;/h4H,1H2,(H,8,11);/q-1;
InChIKeyRNNCNVLTNZENOD-UHFFFAOYSA-N
XLogP0.17
TPSA87.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.01
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-methanidyl N-(diisocyanatomethyl)carbamothioate;tungsten?
The IUPAC name of S-methanidyl N-(diisocyanatomethyl)carbamothioate;tungsten (CID 58798371) is S-methanidyl N-(diisocyanatomethyl)carbamothioate;tungsten.
What is the SMILES notation for S-methanidyl N-(diisocyanatomethyl)carbamothioate;tungsten?
The canonical SMILES for S-methanidyl N-(diisocyanatomethyl)carbamothioate;tungsten is [CH2-]SC(=O)NC(N=C=O)N=C=O.[W].
What is the InChIKey of S-methanidyl N-(diisocyanatomethyl)carbamothioate;tungsten?
The InChIKey is RNNCNVLTNZENOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N3O3S.W/c1-12-5(11)8-4(6-2-9)7-3-10;/h4H,1H2,(H,8,11);/q-1;.
What are the key properties of S-methanidyl N-(diisocyanatomethyl)carbamothioate;tungsten?
S-methanidyl N-(diisocyanatomethyl)carbamothioate;tungsten has a molecular weight of 370.01 g/mol, XLogP of 0.17, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-methanidyl N-(diisocyanatomethyl)carbamothioate;tungsten is sourced from PubChem (CID 58798371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).