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

C14H15BrN4OS2 — CID 168618981

IUPACS-[5-bromo-2-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] N,N-dimethylcarbamothioate
SMILESCc1csc(NN=Cc2ccc(Br)cc2SC(=O)N(C)C)n1
InChIInChI=1S/C14H15BrN4OS2/c1-9-8-21-13(17-9)18-16-7-10-4-5-11(15)6-12(10)22-14(20)19(2)3/h4-8H,1-3H3,(H,17,18)
InChIKeyDBYQLWHXHCKWKN-UHFFFAOYSA-N
MW399.34 g/mol
LogP4.43
Rot. Bonds4

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

S-[5-bromo-2-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] N,N-dimethylcarbamothioate (PubChem CID 168618981) has the molecular formula C14H15BrN4OS2 and a molecular weight of 399.34 g/mol. Its IUPAC name is S-[5-bromo-2-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameS-[5-bromo-2-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] N,N-dimethylcarbamothioate
PubChem CID168618981
Molecular FormulaC14H15BrN4OS2
Molecular Weight399.34 g/mol
Exact Mass397.99
IUPAC NameS-[5-bromo-2-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] N,N-dimethylcarbamothioate
SMILESCc1csc(NN=Cc2ccc(Br)cc2SC(=O)N(C)C)n1
InChIInChI=1S/C14H15BrN4OS2/c1-9-8-21-13(17-9)18-16-7-10-4-5-11(15)6-12(10)22-14(20)19(2)3/h4-8H,1-3H3,(H,17,18)
InChIKeyDBYQLWHXHCKWKN-UHFFFAOYSA-N
XLogP4.43
TPSA57.59 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 ≤ 54.43
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': 'thioester', 'substructure': 'N/A'}

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Related Compounds

O-[5-bromo-2-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] N,N-dimethylcarbamothioate
CID 168619521
2,4-dibromo-6-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenol
CID 2791064
[4-[(Z)-[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 126063760
N-[(2-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168616851
5-methoxy-2-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoic acid
CID 168617724
N-[(4-bromo-3-chloro-2-fluorophenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168619608
4-bromo-2-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]-6-(trifluoromethyl)phenol
CID 168619541
N-[[2-(2-chlorophenyl)sulfanylphenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168618080
2-bromo-4-[(Z)-[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenol
CID 136822257
N-[(2-bromo-3-fluorophenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168616988
N-[(2-bromo-3-iodophenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168619609
N-[(2-bromo-4-fluoro-5-methylphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168618021

Frequently Asked Questions

What is the IUPAC name of S-[5-bromo-2-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] N,N-dimethylcarbamothioate?
The IUPAC name of S-[5-bromo-2-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] N,N-dimethylcarbamothioate (CID 168618981) is S-[5-bromo-2-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] N,N-dimethylcarbamothioate.
What is the SMILES notation for S-[5-bromo-2-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] N,N-dimethylcarbamothioate?
The canonical SMILES for S-[5-bromo-2-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] N,N-dimethylcarbamothioate is Cc1csc(NN=Cc2ccc(Br)cc2SC(=O)N(C)C)n1.
What is the InChIKey of S-[5-bromo-2-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] N,N-dimethylcarbamothioate?
The InChIKey is DBYQLWHXHCKWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN4OS2/c1-9-8-21-13(17-9)18-16-7-10-4-5-11(15)6-12(10)22-14(20)19(2)3/h4-8H,1-3H3,(H,17,18).
What are the key properties of S-[5-bromo-2-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] N,N-dimethylcarbamothioate?
S-[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 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[5-bromo-2-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] N,N-dimethylcarbamothioate is sourced from PubChem (CID 168618981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).