diaminocarbamothioic S-acid

CH5N3OS — CID 174637683

IUPACdiaminocarbamothioic S-acid
SMILESNN(N)C(=O)S
InChIInChI=1S/CH5N3OS/c2-4(3)1(5)6/h2-3H2,(H,5,6)
InChIKeyLBIWARYIMMJMHG-UHFFFAOYSA-N
MW107.14 g/mol
LogP-0.91
Rot. Bonds

About diaminocarbamothioic S-acid

diaminocarbamothioic S-acid (PubChem CID 174637683) has the molecular formula CH5N3OS and a molecular weight of 107.14 g/mol. Its IUPAC name is diaminocarbamothioic S-acid.

Molecular Properties

Compound Namediaminocarbamothioic S-acid
PubChem CID174637683
Molecular FormulaCH5N3OS
Molecular Weight107.14 g/mol
Exact Mass107.02
IUPAC Namediaminocarbamothioic S-acid
SMILESNN(N)C(=O)S
InChIInChI=1S/CH5N3OS/c2-4(3)1(5)6/h2-3H2,(H,5,6)
InChIKeyLBIWARYIMMJMHG-UHFFFAOYSA-N
XLogP-0.91
TPSA72.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500107.14
LogP ≤ 5-0.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

azane;carbamothioic S-acid
CID 12743068
bis(carbamothioic S-acid);iron;methane
CID 173052593
3-(diaminoamino)-3-sulfanylidenepropanethioic S-acid
CID 154150161
carbamothioic S-acid;diethylcarbamothioic S-acid;iron
CID 87359557
1,1-diaminourea;ethane
CID 174870185
azane;fluoromethanethioic S-acid
CID 175575911
CID 87646890
CID 87646890
carbamothioic S-acid;hafnium
CID 89401322
bis(carbamothioic S-acid);hydrazine
CID 175156320
azane;bis(carbamothioic S-acid);ethane-1,2-diamine
CID 174596244
CID 174610830
CID 174610830
dipotassium;carbamothioic S-acid;hydride
CID 174982540

Frequently Asked Questions

What is the IUPAC name of diaminocarbamothioic S-acid?
The IUPAC name of diaminocarbamothioic S-acid (CID 174637683) is diaminocarbamothioic S-acid.
What is the SMILES notation for diaminocarbamothioic S-acid?
The canonical SMILES for diaminocarbamothioic S-acid is NN(N)C(=O)S.
What is the InChIKey of diaminocarbamothioic S-acid?
The InChIKey is LBIWARYIMMJMHG-UHFFFAOYSA-N. The full InChI is InChI=1S/CH5N3OS/c2-4(3)1(5)6/h2-3H2,(H,5,6).
What are the key properties of diaminocarbamothioic S-acid?
diaminocarbamothioic S-acid has a molecular weight of 107.14 g/mol, XLogP of -0.91, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diaminocarbamothioic S-acid is sourced from PubChem (CID 174637683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).