S-propyl carbamothioate;dihydrochloride

C4H11Cl2NOS — CID 88720488

IUPACS-propyl carbamothioate;dihydrochloride
SMILESCCCSC(N)=O.Cl.Cl
InChIInChI=1S/C4H9NOS.2ClH/c1-2-3-7-4(5)6;;/h2-3H2,1H3,(H2,5,6);2*1H
InChIKeyDQZNMWMXKCXUDO-UHFFFAOYSA-N
MW192.11 g/mol
LogP2.05
Rot. Bonds2

About S-propyl carbamothioate;dihydrochloride

S-propyl carbamothioate;dihydrochloride (PubChem CID 88720488) has the molecular formula C4H11Cl2NOS and a molecular weight of 192.11 g/mol. Its IUPAC name is S-propyl carbamothioate;dihydrochloride.

Molecular Properties

Compound NameS-propyl carbamothioate;dihydrochloride
PubChem CID88720488
Molecular FormulaC4H11Cl2NOS
Molecular Weight192.11 g/mol
Exact Mass190.99
IUPAC NameS-propyl carbamothioate;dihydrochloride
SMILESCCCSC(N)=O.Cl.Cl
InChIInChI=1S/C4H9NOS.2ClH/c1-2-3-7-4(5)6;;/h2-3H2,1H3,(H2,5,6);2*1H
InChIKeyDQZNMWMXKCXUDO-UHFFFAOYSA-N
XLogP2.05
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.11
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

bis(propylsulfanyl)methanone
CID 536266
S-ethyl carbamothioate
CID 12673087
S-propyl 2-amino-2-methylpropanethioate;hydrochloride
CID 140881808
propyl N-carbamoylcarbamodithioate
CID 174741188
(E)-2-cyano-3-propylsulfanyl-3-sulfanylprop-2-enamide
CID 6199656
CID 158814138
CID 158814138
CID 50923072
CID 50923072
S-propyl N,N-dimethylcarbamothioate
CID 13228568
methanol;propyl carbamodithioate
CID 174248667
butylsulfanyl(propylsulfanyl)methanone
CID 101135926
S-propyl 1-aminocyclopentane-1-carbothioate
CID 89220519
magnesium;hydride;propyl carbamodithioate
CID 174927157

Frequently Asked Questions

What is the IUPAC name of S-propyl carbamothioate;dihydrochloride?
The IUPAC name of S-propyl carbamothioate;dihydrochloride (CID 88720488) is S-propyl carbamothioate;dihydrochloride.
What is the SMILES notation for S-propyl carbamothioate;dihydrochloride?
The canonical SMILES for S-propyl carbamothioate;dihydrochloride is CCCSC(N)=O.Cl.Cl.
What is the InChIKey of S-propyl carbamothioate;dihydrochloride?
The InChIKey is DQZNMWMXKCXUDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NOS.2ClH/c1-2-3-7-4(5)6;;/h2-3H2,1H3,(H2,5,6);2*1H.
What are the key properties of S-propyl carbamothioate;dihydrochloride?
S-propyl carbamothioate;dihydrochloride has a molecular weight of 192.11 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-propyl carbamothioate;dihydrochloride is sourced from PubChem (CID 88720488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).