O-[5-bromo-2-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] N,N-dimethylcarbamothioate

C14H15BrN4OS2 — CID 168619521

IUPACO-[5-bromo-2-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] N,N-dimethylcarbamothioate
SMILESCc1csc(NN=Cc2ccc(Br)cc2OC(=S)N(C)C)n1
InChIInChI=1S/C14H15BrN4OS2/c1-9-8-22-13(17-9)18-16-7-10-4-5-11(15)6-12(10)20-14(21)19(2)3/h4-8H,1-3H3,(H,17,18)
InChIKeyKIKRVFDYNDETMI-UHFFFAOYSA-N
MW399.34 g/mol
LogP3.89
Rot. Bonds4

About O-[5-bromo-2-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] N,N-dimethylcarbamothioate

O-[5-bromo-2-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] N,N-dimethylcarbamothioate (PubChem CID 168619521) has the molecular formula C14H15BrN4OS2 and a molecular weight of 399.34 g/mol. Its IUPAC name is O-[5-bromo-2-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameO-[5-bromo-2-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] N,N-dimethylcarbamothioate
PubChem CID168619521
Molecular FormulaC14H15BrN4OS2
Molecular Weight399.34 g/mol
Exact Mass397.99
IUPAC NameO-[5-bromo-2-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] N,N-dimethylcarbamothioate
SMILESCc1csc(NN=Cc2ccc(Br)cc2OC(=S)N(C)C)n1
InChIInChI=1S/C14H15BrN4OS2/c1-9-8-22-13(17-9)18-16-7-10-4-5-11(15)6-12(10)20-14(21)19(2)3/h4-8H,1-3H3,(H,17,18)
InChIKeyKIKRVFDYNDETMI-UHFFFAOYSA-N
XLogP3.89
TPSA49.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.34
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

S-[5-bromo-2-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] N,N-dimethylcarbamothioate
CID 168618981
O-[5-bromo-2-[(phenylhydrazinylidene)methyl]phenyl] N,N-dimethylcarbamothioate
CID 169384060
O-[5-bromo-2-[(carbamothioylhydrazinylidene)methyl]phenyl] N,N-dimethylcarbamothioate
CID 168536367
2,4-dibromo-6-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenol
CID 2791064
N-[[5-bromo-2-[2-(1,3-dioxan-2-yl)ethoxy]phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168618688
N-[[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168618103
N-[(2-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168616851
N-[(4-bromo-3-chloro-2-fluorophenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168619608
4-methyl-N-[(2,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 74170458
N-[[2-(difluoromethoxy)-4-fluorophenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168619693
[4-[(Z)-[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 126063760
N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168618475

Frequently Asked Questions

What is the IUPAC name of O-[5-bromo-2-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] N,N-dimethylcarbamothioate?
The IUPAC name of O-[5-bromo-2-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] N,N-dimethylcarbamothioate (CID 168619521) is O-[5-bromo-2-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] N,N-dimethylcarbamothioate.
What is the SMILES notation for O-[5-bromo-2-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] N,N-dimethylcarbamothioate?
The canonical SMILES for O-[5-bromo-2-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] N,N-dimethylcarbamothioate is Cc1csc(NN=Cc2ccc(Br)cc2OC(=S)N(C)C)n1.
What is the InChIKey of O-[5-bromo-2-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] N,N-dimethylcarbamothioate?
The InChIKey is KIKRVFDYNDETMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN4OS2/c1-9-8-22-13(17-9)18-16-7-10-4-5-11(15)6-12(10)20-14(21)19(2)3/h4-8H,1-3H3,(H,17,18).
What are the key properties of O-[5-bromo-2-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] N,N-dimethylcarbamothioate?
O-[5-bromo-2-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] N,N-dimethylcarbamothioate has a molecular weight of 399.34 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for O-[5-bromo-2-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] N,N-dimethylcarbamothioate is sourced from PubChem (CID 168619521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).