S-amino N-acetylcarbamothioate

C3H6N2O2S — CID 130016422

IUPACS-amino N-acetylcarbamothioate
SMILESCC(=O)NC(=O)SN
InChIInChI=1S/C3H6N2O2S/c1-2(6)5-3(7)8-4/h4H2,1H3,(H,5,6,7)
InChIKeyLVLRBPWEAYXBPX-UHFFFAOYSA-N
MW134.16 g/mol
LogP-0.15
Rot. Bonds

About S-amino N-acetylcarbamothioate

S-amino N-acetylcarbamothioate (PubChem CID 130016422) has the molecular formula C3H6N2O2S and a molecular weight of 134.16 g/mol. Its IUPAC name is S-amino N-acetylcarbamothioate.

Molecular Properties

Compound NameS-amino N-acetylcarbamothioate
PubChem CID130016422
Molecular FormulaC3H6N2O2S
Molecular Weight134.16 g/mol
Exact Mass134.01
IUPAC NameS-amino N-acetylcarbamothioate
SMILESCC(=O)NC(=O)SN
InChIInChI=1S/C3H6N2O2S/c1-2(6)5-3(7)8-4/h4H2,1H3,(H,5,6,7)
InChIKeyLVLRBPWEAYXBPX-UHFFFAOYSA-N
XLogP-0.15
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.16
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

tris(N-acetylacetamide);gallane
CID 175572719
acetohydrazide
CID 169432654
N-hydroxysulfanylacetamide
CID 88522528
ethane;N-ethanethioylacetamide
CID 142038658
N-acetyl-2-methyliminoacetamide
CID 142043007
methanamine;bis(N-methylacetamide);propan-2-one
CID 157204854
N-[(3E)-2-aminohexa-1,3,5-trien-3-yl]acetamide;ethane
CID 143930163
N-(methylcarbamoylcarbamoylcarbamoyl)acetamide
CID 137435335
N-(acetylcarbamoyl)carbamoyl iodide
CID 163909859
N-acetyl-2-chloroacetamide
CID 2366697
methyl (Z)-2-acetamido-3-iodoprop-2-enoate
CID 15940885
N-[(2Z)-4-aminopenta-2,4-dien-2-yl]acetamide
CID 139357083

Frequently Asked Questions

What is the IUPAC name of S-amino N-acetylcarbamothioate?
The IUPAC name of S-amino N-acetylcarbamothioate (CID 130016422) is S-amino N-acetylcarbamothioate.
What is the SMILES notation for S-amino N-acetylcarbamothioate?
The canonical SMILES for S-amino N-acetylcarbamothioate is CC(=O)NC(=O)SN.
What is the InChIKey of S-amino N-acetylcarbamothioate?
The InChIKey is LVLRBPWEAYXBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6N2O2S/c1-2(6)5-3(7)8-4/h4H2,1H3,(H,5,6,7).
What are the key properties of S-amino N-acetylcarbamothioate?
S-amino N-acetylcarbamothioate has a molecular weight of 134.16 g/mol, XLogP of -0.15, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-amino N-acetylcarbamothioate is sourced from PubChem (CID 130016422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).