sodium;1-cyano-3-methylthiourea;hydride

C3H6N3NaS — CID 173193041

IUPACsodium;1-cyano-3-methylthiourea;hydride
SMILESCNC(=S)NC#N.[H-].[Na+]
InChIInChI=1S/C3H5N3S.Na.H/c1-5-3(7)6-2-4;;/h1H3,(H2,5,6,7);;/q;+1;-1
InChIKeyAXZZHSQOWWOPBZ-UHFFFAOYSA-N
MW139.16 g/mol
LogP-3.32
Rot. Bonds

About sodium;1-cyano-3-methylthiourea;hydride

sodium;1-cyano-3-methylthiourea;hydride (PubChem CID 173193041) has the molecular formula C3H6N3NaS and a molecular weight of 139.16 g/mol. Its IUPAC name is sodium;1-cyano-3-methylthiourea;hydride.

Molecular Properties

Compound Namesodium;1-cyano-3-methylthiourea;hydride
PubChem CID173193041
Molecular FormulaC3H6N3NaS
Molecular Weight139.16 g/mol
Exact Mass139.02
IUPAC Namesodium;1-cyano-3-methylthiourea;hydride
SMILESCNC(=S)NC#N.[H-].[Na+]
InChIInChI=1S/C3H5N3S.Na.H/c1-5-3(7)6-2-4;;/h1H3,(H2,5,6,7);;/q;+1;-1
InChIKeyAXZZHSQOWWOPBZ-UHFFFAOYSA-N
XLogP-3.32
TPSA47.85 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.16
LogP ≤ 5-3.32
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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Related Compounds

1,3-dimethylthiourea
CID 159246165
sodium 1-cyano-3-(4-methylphenyl)thiourea
CID 18351918
1-cyano-3-pentylthiourea
CID 87957589
1-[(Z)-3-cyano-4-oxobut-2-en-2-yl]-3-methylthiourea
CID 163899712
chloromethyl N-cyanocarbamodithioate
CID 87630351
1-(4-chlorophenyl)-3-cyanothiourea
CID 11805994
1-cyano-3-pyridin-4-ylthiourea
CID 13358277
N-cyano-N'-[2-[1-(cyanoamino)ethylideneamino]ethyl]ethanimidamide
CID 110191303
1-(2-chlorophenyl)-3-cyanothiourea
CID 11769784
1,3-dicyano-2-methylguanidine
CID 20806331
sodium;N-ethylethanamine;hydride;trihydroxy(sulfanylidene)-λ5-phosphane
CID 174630751
[(Z)-1,2-dicyano-2-(cyanoamino)ethenyl]cyanamide
CID 132595102

Frequently Asked Questions

What is the IUPAC name of sodium;1-cyano-3-methylthiourea;hydride?
The IUPAC name of sodium;1-cyano-3-methylthiourea;hydride (CID 173193041) is sodium;1-cyano-3-methylthiourea;hydride.
What is the SMILES notation for sodium;1-cyano-3-methylthiourea;hydride?
The canonical SMILES for sodium;1-cyano-3-methylthiourea;hydride is CNC(=S)NC#N.[H-].[Na+].
What is the InChIKey of sodium;1-cyano-3-methylthiourea;hydride?
The InChIKey is AXZZHSQOWWOPBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5N3S.Na.H/c1-5-3(7)6-2-4;;/h1H3,(H2,5,6,7);;/q;+1;-1.
What are the key properties of sodium;1-cyano-3-methylthiourea;hydride?
sodium;1-cyano-3-methylthiourea;hydride has a molecular weight of 139.16 g/mol, XLogP of -3.32, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1-cyano-3-methylthiourea;hydride is sourced from PubChem (CID 173193041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).