O-(4-bromo-2-methylphenyl) N,N-dimethylcarbamothioate

C10H12BrNOS — CID 59715418

IUPACO-(4-bromo-2-methylphenyl) N,N-dimethylcarbamothioate
SMILESCc1cc(Br)ccc1OC(=S)N(C)C
InChIInChI=1S/C10H12BrNOS/c1-7-6-8(11)4-5-9(7)13-10(14)12(2)3/h4-6H,1-3H3
InChIKeyRMNVDZKEBWFZTQ-UHFFFAOYSA-N
MW274.18 g/mol
LogP2.98
Rot. Bonds1

About O-(4-bromo-2-methylphenyl) N,N-dimethylcarbamothioate

O-(4-bromo-2-methylphenyl) N,N-dimethylcarbamothioate (PubChem CID 59715418) has the molecular formula C10H12BrNOS and a molecular weight of 274.18 g/mol. Its IUPAC name is O-(4-bromo-2-methylphenyl) N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameO-(4-bromo-2-methylphenyl) N,N-dimethylcarbamothioate
PubChem CID59715418
Molecular FormulaC10H12BrNOS
Molecular Weight274.18 g/mol
Exact Mass272.98
IUPAC NameO-(4-bromo-2-methylphenyl) N,N-dimethylcarbamothioate
SMILESCc1cc(Br)ccc1OC(=S)N(C)C
InChIInChI=1S/C10H12BrNOS/c1-7-6-8(11)4-5-9(7)13-10(14)12(2)3/h4-6H,1-3H3
InChIKeyRMNVDZKEBWFZTQ-UHFFFAOYSA-N
XLogP2.98
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.18
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-bromo-2-methylphenyl) prop-2-ynoate
CID 130622286
O-(4-bromo-2-methylphenyl)hydroxylamine
CID 130500330
(4-bromo-2-methylphenyl) N-ethylcarbamate
CID 54003233
2-(4-bromo-2-methylphenoxy)propanethioamide
CID 63216923
O-(5-bromo-2-methylphenyl) carbamothioate
CID 154518622
2-(4-bromo-2-methylphenoxy)-N,N-dimethylethanamine
CID 20679125
O-[5-bromo-2-[(carbamothioylhydrazinylidene)methyl]phenyl] N,N-dimethylcarbamothioate
CID 168536367
(4-bromo-2-methylphenyl) 2-(4-bromo-2,6-dimethylphenoxy)acetate
CID 23011169
O-[5-bromo-2-[(phenylhydrazinylidene)methyl]phenyl] N,N-dimethylcarbamothioate
CID 169384060
3-(4-bromo-2-methylphenoxy)pyrazine-2-carbothioamide
CID 55161140
4-bromo-1-(2-bromoethoxy)-2-methylbenzene
CID 63216698
5-bromo-2-(4-bromo-2-methylphenoxy)aniline
CID 63457786

Frequently Asked Questions

What is the IUPAC name of O-(4-bromo-2-methylphenyl) N,N-dimethylcarbamothioate?
The IUPAC name of O-(4-bromo-2-methylphenyl) N,N-dimethylcarbamothioate (CID 59715418) is O-(4-bromo-2-methylphenyl) N,N-dimethylcarbamothioate.
What is the SMILES notation for O-(4-bromo-2-methylphenyl) N,N-dimethylcarbamothioate?
The canonical SMILES for O-(4-bromo-2-methylphenyl) N,N-dimethylcarbamothioate is Cc1cc(Br)ccc1OC(=S)N(C)C.
What is the InChIKey of O-(4-bromo-2-methylphenyl) N,N-dimethylcarbamothioate?
The InChIKey is RMNVDZKEBWFZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNOS/c1-7-6-8(11)4-5-9(7)13-10(14)12(2)3/h4-6H,1-3H3.
What are the key properties of O-(4-bromo-2-methylphenyl) N,N-dimethylcarbamothioate?
O-(4-bromo-2-methylphenyl) N,N-dimethylcarbamothioate has a molecular weight of 274.18 g/mol, XLogP of 2.98, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-(4-bromo-2-methylphenyl) N,N-dimethylcarbamothioate is sourced from PubChem (CID 59715418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).