S-methyl N-[(2R)-1-bromopropan-2-yl]carbamothioate

C5H10BrNOS — CID 40543819

IUPACS-methyl N-[(2R)-1-bromopropan-2-yl]carbamothioate
SMILESCSC(=O)N[C@H](C)CBr
InChIInChI=1S/C5H10BrNOS/c1-4(3-6)7-5(8)9-2/h4H,3H2,1-2H3,(H,7,8)/t4-/m1/s1
InChIKeyOKYBXDDKKSULDP-SCSAIBSYSA-N
MW212.11 g/mol
LogP1.84
Rot. Bonds2

About S-methyl N-[(2R)-1-bromopropan-2-yl]carbamothioate

S-methyl N-[(2R)-1-bromopropan-2-yl]carbamothioate (PubChem CID 40543819) has the molecular formula C5H10BrNOS and a molecular weight of 212.11 g/mol. Its IUPAC name is S-methyl N-[(2R)-1-bromopropan-2-yl]carbamothioate.

Molecular Properties

Compound NameS-methyl N-[(2R)-1-bromopropan-2-yl]carbamothioate
PubChem CID40543819
Molecular FormulaC5H10BrNOS
Molecular Weight212.11 g/mol
Exact Mass210.97
IUPAC NameS-methyl N-[(2R)-1-bromopropan-2-yl]carbamothioate
SMILESCSC(=O)N[C@H](C)CBr
InChIInChI=1S/C5H10BrNOS/c1-4(3-6)7-5(8)9-2/h4H,3H2,1-2H3,(H,7,8)/t4-/m1/s1
InChIKeyOKYBXDDKKSULDP-SCSAIBSYSA-N
XLogP1.84
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.11
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-(1-bromopropan-2-yl)carbamate
CID 174248965
N-(1-bromopropan-2-yl)-1-methylcyclohexane-1-carboxamide
CID 106829026
N-(1-bromopropan-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
CID 103311032
N-(1-bromopropan-2-yl)-3-methylpentanamide
CID 114876990
N-(1-bromopropan-2-yl)-3,5-dimethylbenzamide
CID 114310754
N-(1-bromopropan-2-yl)-2-methylthiolane-2-carboxamide
CID 114310686
N-(1-bromopropan-2-yl)-2-cycloheptylacetamide
CID 114459087
2-(4-bromophenyl)-N-(1-bromopropan-2-yl)acetamide
CID 114310589
N-(1-bromopropan-2-yl)-4-chlorobenzamide
CID 114310647
S-methyl N-(3-chloro-3-methyl-4-oxopentan-2-yl)carbamothioate
CID 12587762
S-methyl N-[[(2R)-3-hydroxy-2-methylpropanoyl]amino]carbamothioate
CID 88910601
N-(1-bromopropan-2-yl)-2-(4-methoxyphenyl)acetamide
CID 114310520

Frequently Asked Questions

What is the IUPAC name of S-methyl N-[(2R)-1-bromopropan-2-yl]carbamothioate?
The IUPAC name of S-methyl N-[(2R)-1-bromopropan-2-yl]carbamothioate (CID 40543819) is S-methyl N-[(2R)-1-bromopropan-2-yl]carbamothioate.
What is the SMILES notation for S-methyl N-[(2R)-1-bromopropan-2-yl]carbamothioate?
The canonical SMILES for S-methyl N-[(2R)-1-bromopropan-2-yl]carbamothioate is CSC(=O)N[C@H](C)CBr.
What is the InChIKey of S-methyl N-[(2R)-1-bromopropan-2-yl]carbamothioate?
The InChIKey is OKYBXDDKKSULDP-SCSAIBSYSA-N. The full InChI is InChI=1S/C5H10BrNOS/c1-4(3-6)7-5(8)9-2/h4H,3H2,1-2H3,(H,7,8)/t4-/m1/s1.
What are the key properties of S-methyl N-[(2R)-1-bromopropan-2-yl]carbamothioate?
S-methyl N-[(2R)-1-bromopropan-2-yl]carbamothioate has a molecular weight of 212.11 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl N-[(2R)-1-bromopropan-2-yl]carbamothioate is sourced from PubChem (CID 40543819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).