phosphorosothiourea

CH3N2OPS — CID 23046632

IUPACphosphorosothiourea
SMILESNC(=S)NP=O
InChIInChI=1S/CH3N2OPS/c2-1(6)3-5-4/h(H3,2,3,4,6)
InChIKeyBNYCDGZQPQAFQO-UHFFFAOYSA-N
MW122.09 g/mol
LogP0.03
Rot. Bonds1

About phosphorosothiourea

phosphorosothiourea (PubChem CID 23046632) has the molecular formula CH3N2OPS and a molecular weight of 122.09 g/mol. Its IUPAC name is phosphorosothiourea.

Molecular Properties

Compound Namephosphorosothiourea
PubChem CID23046632
Molecular FormulaCH3N2OPS
Molecular Weight122.09 g/mol
Exact Mass121.97
IUPAC Namephosphorosothiourea
SMILESNC(=S)NP=O
InChIInChI=1S/CH3N2OPS/c2-1(6)3-5-4/h(H3,2,3,4,6)
InChIKeyBNYCDGZQPQAFQO-UHFFFAOYSA-N
XLogP0.03
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.09
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(Carbamothioylamino)-oxo-sulfanylphosphanium
CID 20026332
Phosphorosocarbamothioylazanium
CID 173390056
N-(thio)phosphoryl thiourea
CID 137193508

Frequently Asked Questions

What is the IUPAC name of phosphorosothiourea?
The IUPAC name of phosphorosothiourea (CID 23046632) is phosphorosothiourea.
What is the SMILES notation for phosphorosothiourea?
The canonical SMILES for phosphorosothiourea is NC(=S)NP=O.
What is the InChIKey of phosphorosothiourea?
The InChIKey is BNYCDGZQPQAFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/CH3N2OPS/c2-1(6)3-5-4/h(H3,2,3,4,6).
What are the key properties of phosphorosothiourea?
phosphorosothiourea has a molecular weight of 122.09 g/mol, XLogP of 0.03, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phosphorosothiourea is sourced from PubChem (CID 23046632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).