S-[3-carbamoylsulfanyl-2-(dimethylamino)propyl] carbamothioate

C7H15N3O2S2 — CID 27159

IUPACS-[3-carbamoylsulfanyl-2-(dimethylamino)propyl] carbamothioate
SMILESCN(C)C(CSC(N)=O)CSC(N)=O
InChIInChI=1S/C7H15N3O2S2/c1-10(2)5(3-13-6(8)11)4-14-7(9)12/h5H,3-4H2,1-2H3,(H2,8,11)(H2,9,12)
InChIKeyIRUJZVNXZWPBMU-UHFFFAOYSA-N
MW237.35 g/mol
LogP0.54
Rot. Bonds5

About S-[3-carbamoylsulfanyl-2-(dimethylamino)propyl] carbamothioate

S-[3-carbamoylsulfanyl-2-(dimethylamino)propyl] carbamothioate (PubChem CID 27159) has the molecular formula C7H15N3O2S2 and a molecular weight of 237.35 g/mol. Its IUPAC name is S-[3-carbamoylsulfanyl-2-(dimethylamino)propyl] carbamothioate.

Molecular Properties

Compound NameS-[3-carbamoylsulfanyl-2-(dimethylamino)propyl] carbamothioate
PubChem CID27159
Molecular FormulaC7H15N3O2S2
Molecular Weight237.35 g/mol
Exact Mass237.06
IUPAC NameS-[3-carbamoylsulfanyl-2-(dimethylamino)propyl] carbamothioate
SMILESCN(C)C(CSC(N)=O)CSC(N)=O
InChIInChI=1S/C7H15N3O2S2/c1-10(2)5(3-13-6(8)11)4-14-7(9)12/h5H,3-4H2,1-2H3,(H2,8,11)(H2,9,12)
InChIKeyIRUJZVNXZWPBMU-UHFFFAOYSA-N
XLogP0.54
TPSA89.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

S-ethyl carbamothioate
CID 12673087
4-amino-3-(dimethylamino)butanamide
CID 66427747
3-(dimethylamino)-4-hydroxybutanamide
CID 87905494
ethane;S-(2-methoxybutyl) carbamothioate
CID 144757844
S-[3-[cyano(methyl)amino]-3-oxopropyl] carbamothioate
CID 173195996
4-amino-3-(dimethylamino)-1-piperidin-1-ylbutan-1-one
CID 66430292
S-propyl carbamothioate;dihydrochloride
CID 88720488
S-(4,6,6,6-tetrachloro-3,3-dimethylhexyl) carbamothioate
CID 57055577
2-(dimethylamino)-1-sulfonatosulfanyl-3-sulfosulfanylpropane
CID 56955919
3-(dimethylamino)pentylurea
CID 87471098
S-[3-carbamoylsulfanyl-2-(dimethylamino)propyl] carbamothioate;methyl N-[[2-chloro-5-[(E)-C-methyl-N-[(6-methyl-2-pyridinyl)methoxy]carbonimidoyl]phenyl]methyl]carbamate;hydrochloride
CID 71471500
(2S)-2-(dimethylamino)-3,3-dimethylbutanamide
CID 87149989

Frequently Asked Questions

What is the IUPAC name of S-[3-carbamoylsulfanyl-2-(dimethylamino)propyl] carbamothioate?
The IUPAC name of S-[3-carbamoylsulfanyl-2-(dimethylamino)propyl] carbamothioate (CID 27159) is S-[3-carbamoylsulfanyl-2-(dimethylamino)propyl] carbamothioate.
What is the SMILES notation for S-[3-carbamoylsulfanyl-2-(dimethylamino)propyl] carbamothioate?
The canonical SMILES for S-[3-carbamoylsulfanyl-2-(dimethylamino)propyl] carbamothioate is CN(C)C(CSC(N)=O)CSC(N)=O.
What is the InChIKey of S-[3-carbamoylsulfanyl-2-(dimethylamino)propyl] carbamothioate?
The InChIKey is IRUJZVNXZWPBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N3O2S2/c1-10(2)5(3-13-6(8)11)4-14-7(9)12/h5H,3-4H2,1-2H3,(H2,8,11)(H2,9,12).
What are the key properties of S-[3-carbamoylsulfanyl-2-(dimethylamino)propyl] carbamothioate?
S-[3-carbamoylsulfanyl-2-(dimethylamino)propyl] carbamothioate has a molecular weight of 237.35 g/mol, XLogP of 0.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-carbamoylsulfanyl-2-(dimethylamino)propyl] carbamothioate is sourced from PubChem (CID 27159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).