benzoyl isocyanate;thiourea

C9H9N3O2S — CID 162243838

IUPACbenzoyl isocyanate;thiourea
SMILESNC(N)=S.O=C=NC(=O)c1ccccc1
InChIInChI=1S/C8H5NO2.CH4N2S/c10-6-9-8(11)7-4-2-1-3-5-7;2-1(3)4/h1-5H;(H4,2,3,4)
InChIKeyZXBGKYPOMHMWKD-UHFFFAOYSA-N
MW223.26 g/mol
LogP0.35
Rot. Bonds1

About benzoyl isocyanate;thiourea

benzoyl isocyanate;thiourea (PubChem CID 162243838) has the molecular formula C9H9N3O2S and a molecular weight of 223.26 g/mol. Its IUPAC name is benzoyl isocyanate;thiourea.

Molecular Properties

Compound Namebenzoyl isocyanate;thiourea
PubChem CID162243838
Molecular FormulaC9H9N3O2S
Molecular Weight223.26 g/mol
Exact Mass223.04
IUPAC Namebenzoyl isocyanate;thiourea
SMILESNC(N)=S.O=C=NC(=O)c1ccccc1
InChIInChI=1S/C8H5NO2.CH4N2S/c10-6-9-8(11)7-4-2-1-3-5-7;2-1(3)4/h1-5H;(H4,2,3,4)
InChIKeyZXBGKYPOMHMWKD-UHFFFAOYSA-N
XLogP0.35
TPSA98.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.26
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzoyl isocyanate;thiourea?
The IUPAC name of benzoyl isocyanate;thiourea (CID 162243838) is benzoyl isocyanate;thiourea.
What is the SMILES notation for benzoyl isocyanate;thiourea?
The canonical SMILES for benzoyl isocyanate;thiourea is NC(N)=S.O=C=NC(=O)c1ccccc1.
What is the InChIKey of benzoyl isocyanate;thiourea?
The InChIKey is ZXBGKYPOMHMWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5NO2.CH4N2S/c10-6-9-8(11)7-4-2-1-3-5-7;2-1(3)4/h1-5H;(H4,2,3,4).
What are the key properties of benzoyl isocyanate;thiourea?
benzoyl isocyanate;thiourea has a molecular weight of 223.26 g/mol, XLogP of 0.35, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzoyl isocyanate;thiourea is sourced from PubChem (CID 162243838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).