S-[3-[cyano(methyl)amino]-3-oxopropyl] carbamothioate

C6H9N3O2S — CID 173195996

IUPACS-[3-[cyano(methyl)amino]-3-oxopropyl] carbamothioate
SMILESCN(C#N)C(=O)CCSC(N)=O
InChIInChI=1S/C6H9N3O2S/c1-9(4-7)5(10)2-3-12-6(8)11/h2-3H2,1H3,(H2,8,11)
InChIKeyHUGDYFLJZZXNSR-UHFFFAOYSA-N
MW187.22 g/mol
LogP0.13
Rot. Bonds3

About S-[3-[cyano(methyl)amino]-3-oxopropyl] carbamothioate

S-[3-[cyano(methyl)amino]-3-oxopropyl] carbamothioate (PubChem CID 173195996) has the molecular formula C6H9N3O2S and a molecular weight of 187.22 g/mol. Its IUPAC name is S-[3-[cyano(methyl)amino]-3-oxopropyl] carbamothioate.

Molecular Properties

Compound NameS-[3-[cyano(methyl)amino]-3-oxopropyl] carbamothioate
PubChem CID173195996
Molecular FormulaC6H9N3O2S
Molecular Weight187.22 g/mol
Exact Mass187.04
IUPAC NameS-[3-[cyano(methyl)amino]-3-oxopropyl] carbamothioate
SMILESCN(C#N)C(=O)CCSC(N)=O
InChIInChI=1S/C6H9N3O2S/c1-9(4-7)5(10)2-3-12-6(8)11/h2-3H2,1H3,(H2,8,11)
InChIKeyHUGDYFLJZZXNSR-UHFFFAOYSA-N
XLogP0.13
TPSA87.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.22
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-cyano-N,3,3-trimethylbutanamide
CID 130684370
N-cyano-N-methylpent-4-enamide
CID 126991914
S-(3-cyanopropyl) carbamothioate
CID 18628704
S-propyl carbamothioate;dihydrochloride
CID 88720488
S-[3-carbamoylsulfanyl-2-(dimethylamino)propyl] carbamothioate
CID 27159
N-cyano-2-ethylsulfinyl-N-methylacetamide
CID 87546655
(2S)-N'-cyano-2-(2-methoxyphenyl)-N'-methylpentanediamide
CID 173204733
S-ethyl carbamothioate
CID 12673087
ethyl 2-[3-[2-cyanoethyl(methyl)amino]-3-oxopropyl]sulfanylacetate
CID 43618381
N-(2-cyanoethyl)-3-(3-hydroxybutan-2-ylsulfanyl)-N-methylpropanamide
CID 107770644
1-cyano-1,2-dimethylguanidine
CID 21023741
N',N'-dicyanodecanediamide
CID 53439470

Frequently Asked Questions

What is the IUPAC name of S-[3-[cyano(methyl)amino]-3-oxopropyl] carbamothioate?
The IUPAC name of S-[3-[cyano(methyl)amino]-3-oxopropyl] carbamothioate (CID 173195996) is S-[3-[cyano(methyl)amino]-3-oxopropyl] carbamothioate.
What is the SMILES notation for S-[3-[cyano(methyl)amino]-3-oxopropyl] carbamothioate?
The canonical SMILES for S-[3-[cyano(methyl)amino]-3-oxopropyl] carbamothioate is CN(C#N)C(=O)CCSC(N)=O.
What is the InChIKey of S-[3-[cyano(methyl)amino]-3-oxopropyl] carbamothioate?
The InChIKey is HUGDYFLJZZXNSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O2S/c1-9(4-7)5(10)2-3-12-6(8)11/h2-3H2,1H3,(H2,8,11).
What are the key properties of S-[3-[cyano(methyl)amino]-3-oxopropyl] carbamothioate?
S-[3-[cyano(methyl)amino]-3-oxopropyl] carbamothioate has a molecular weight of 187.22 g/mol, XLogP of 0.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-[cyano(methyl)amino]-3-oxopropyl] carbamothioate is sourced from PubChem (CID 173195996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).