O-(1-chloropropyl) carbamothioate

C4H8ClNOS — CID 175179302

IUPACO-(1-chloropropyl) carbamothioate
SMILESCCC(Cl)OC(N)=S
InChIInChI=1S/C4H8ClNOS/c1-2-3(5)7-4(6)8/h3H,2H2,1H3,(H2,6,8)
InChIKeyNKDIXRANELTMAX-UHFFFAOYSA-N
MW153.63 g/mol
LogP1.22
Rot. Bonds2

About O-(1-chloropropyl) carbamothioate

O-(1-chloropropyl) carbamothioate (PubChem CID 175179302) has the molecular formula C4H8ClNOS and a molecular weight of 153.63 g/mol. Its IUPAC name is O-(1-chloropropyl) carbamothioate.

Molecular Properties

Compound NameO-(1-chloropropyl) carbamothioate
PubChem CID175179302
Molecular FormulaC4H8ClNOS
Molecular Weight153.63 g/mol
Exact Mass153.00
IUPAC NameO-(1-chloropropyl) carbamothioate
SMILESCCC(Cl)OC(N)=S
InChIInChI=1S/C4H8ClNOS/c1-2-3(5)7-4(6)8/h3H,2H2,1H3,(H2,6,8)
InChIKeyNKDIXRANELTMAX-UHFFFAOYSA-N
XLogP1.22
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.63
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-chloropropyl 2,2-dichloroacetate
CID 13030332
1-chloro-1-(1-chloropropoxy)propane
CID 20501667
O-butyl carbamothioate;O-propan-2-yl carbamothioate
CID 175047915
(carbamothioylamino) 2-chlorobutanoate
CID 174728409
1-chloropropyl octanoate
CID 177226407
2-(1-chloropropoxy)ethanol
CID 19070492
1-chloropropyl nitrate
CID 18927537
1-chloropropyl hydrogen sulfate
CID 21327629
3-ethylpentanethioamide
CID 82925647
(1S)-1-chloropropan-1-amine
CID 137374711
tert-butyl-(1-chloropropoxy)-dimethylsilane
CID 23216108
2-chlorohexanethioamide
CID 174768510

Frequently Asked Questions

What is the IUPAC name of O-(1-chloropropyl) carbamothioate?
The IUPAC name of O-(1-chloropropyl) carbamothioate (CID 175179302) is O-(1-chloropropyl) carbamothioate.
What is the SMILES notation for O-(1-chloropropyl) carbamothioate?
The canonical SMILES for O-(1-chloropropyl) carbamothioate is CCC(Cl)OC(N)=S.
What is the InChIKey of O-(1-chloropropyl) carbamothioate?
The InChIKey is NKDIXRANELTMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8ClNOS/c1-2-3(5)7-4(6)8/h3H,2H2,1H3,(H2,6,8).
What are the key properties of O-(1-chloropropyl) carbamothioate?
O-(1-chloropropyl) carbamothioate has a molecular weight of 153.63 g/mol, XLogP of 1.22, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-(1-chloropropyl) carbamothioate is sourced from PubChem (CID 175179302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).