sodium 1-cyano-3-(4-methylphenyl)thiourea

C9H9N3NaS+ — CID 18351918

IUPACsodium 1-cyano-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)NC#N)cc1.[Na+]
InChIInChI=1S/C9H9N3S.Na/c1-7-2-4-8(5-3-7)12-9(13)11-6-10;/h2-5H,1H3,(H2,11,12,13);/q;+1
InChIKeySYPJOBOFQNYPEW-UHFFFAOYSA-N
MW214.25 g/mol
LogP-1.23
Rot. Bonds1

About sodium 1-cyano-3-(4-methylphenyl)thiourea

sodium 1-cyano-3-(4-methylphenyl)thiourea (PubChem CID 18351918) has the molecular formula C9H9N3NaS+ and a molecular weight of 214.25 g/mol. Its IUPAC name is sodium 1-cyano-3-(4-methylphenyl)thiourea.

Molecular Properties

Compound Namesodium 1-cyano-3-(4-methylphenyl)thiourea
PubChem CID18351918
Molecular FormulaC9H9N3NaS+
Molecular Weight214.25 g/mol
Exact Mass214.04
IUPAC Namesodium 1-cyano-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)NC#N)cc1.[Na+]
InChIInChI=1S/C9H9N3S.Na/c1-7-2-4-8(5-3-7)12-9(13)11-6-10;/h2-5H,1H3,(H2,11,12,13);/q;+1
InChIKeySYPJOBOFQNYPEW-UHFFFAOYSA-N
XLogP-1.23
TPSA47.85 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.25
LogP ≤ 5-1.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 1-cyano-3-(4-methylphenyl)thiourea?
The IUPAC name of sodium 1-cyano-3-(4-methylphenyl)thiourea (CID 18351918) is sodium 1-cyano-3-(4-methylphenyl)thiourea.
What is the SMILES notation for sodium 1-cyano-3-(4-methylphenyl)thiourea?
The canonical SMILES for sodium 1-cyano-3-(4-methylphenyl)thiourea is Cc1ccc(NC(=S)NC#N)cc1.[Na+].
What is the InChIKey of sodium 1-cyano-3-(4-methylphenyl)thiourea?
The InChIKey is SYPJOBOFQNYPEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3S.Na/c1-7-2-4-8(5-3-7)12-9(13)11-6-10;/h2-5H,1H3,(H2,11,12,13);/q;+1.
What are the key properties of sodium 1-cyano-3-(4-methylphenyl)thiourea?
sodium 1-cyano-3-(4-methylphenyl)thiourea has a molecular weight of 214.25 g/mol, XLogP of -1.23, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-cyano-3-(4-methylphenyl)thiourea is sourced from PubChem (CID 18351918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).