O-[5-bromo-2-[(phenylhydrazinylidene)methyl]phenyl] N,N-dimethylcarbamothioate

C16H16BrN3OS — CID 169384060

IUPACO-[5-bromo-2-[(phenylhydrazinylidene)methyl]phenyl] N,N-dimethylcarbamothioate
SMILESCN(C)C(=S)Oc1cc(Br)ccc1C=NNc1ccccc1
InChIInChI=1S/C16H16BrN3OS/c1-20(2)16(22)21-15-10-13(17)9-8-12(15)11-18-19-14-6-4-3-5-7-14/h3-11,19H,1-2H3
InChIKeyBPEDJCXPRWHIRB-UHFFFAOYSA-N
MW378.30 g/mol
LogP4.12
Rot. Bonds4

About O-[5-bromo-2-[(phenylhydrazinylidene)methyl]phenyl] N,N-dimethylcarbamothioate

O-[5-bromo-2-[(phenylhydrazinylidene)methyl]phenyl] N,N-dimethylcarbamothioate (PubChem CID 169384060) has the molecular formula C16H16BrN3OS and a molecular weight of 378.30 g/mol. Its IUPAC name is O-[5-bromo-2-[(phenylhydrazinylidene)methyl]phenyl] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameO-[5-bromo-2-[(phenylhydrazinylidene)methyl]phenyl] N,N-dimethylcarbamothioate
PubChem CID169384060
Molecular FormulaC16H16BrN3OS
Molecular Weight378.30 g/mol
Exact Mass377.02
IUPAC NameO-[5-bromo-2-[(phenylhydrazinylidene)methyl]phenyl] N,N-dimethylcarbamothioate
SMILESCN(C)C(=S)Oc1cc(Br)ccc1C=NNc1ccccc1
InChIInChI=1S/C16H16BrN3OS/c1-20(2)16(22)21-15-10-13(17)9-8-12(15)11-18-19-14-6-4-3-5-7-14/h3-11,19H,1-2H3
InChIKeyBPEDJCXPRWHIRB-UHFFFAOYSA-N
XLogP4.12
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.30
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

O-[5-bromo-2-[(carbamothioylhydrazinylidene)methyl]phenyl] N,N-dimethylcarbamothioate
CID 168536367
O-[5-bromo-2-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] N,N-dimethylcarbamothioate
CID 168619521
methyl 2-[5-bromo-2-[(phenylhydrazinylidene)methyl]phenyl]sulfanylacetate
CID 169384058
N-[(E)-(5-bromo-2,3-dimethoxyphenyl)methylideneamino]aniline
CID 110504857
3-methoxy-4-[(phenylhydrazinylidene)methyl]phenol
CID 169381641
4-bromo-2-methoxy-5-[(phenylhydrazinylidene)methyl]phenol
CID 169381526
N-[(E)-[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]aniline
CID 110338538
2-[4-bromo-2-[(phenylhydrazinylidene)methyl]phenoxy]acetonitrile
CID 169382164
N-[(E)-(2-bromo-3,4-dimethoxyphenyl)methylideneamino]aniline
CID 110504916
1-[(5-bromo-2-methoxyphenyl)methylideneamino]-3-phenylthiourea
CID 5150962
[4-bromo-3-[(phenylhydrazinylidene)methyl]phenyl] acetate
CID 169382888
N-[(2,5-dibromo-4-methylphenyl)methylideneamino]aniline
CID 57372244

Frequently Asked Questions

What is the IUPAC name of O-[5-bromo-2-[(phenylhydrazinylidene)methyl]phenyl] N,N-dimethylcarbamothioate?
The IUPAC name of O-[5-bromo-2-[(phenylhydrazinylidene)methyl]phenyl] N,N-dimethylcarbamothioate (CID 169384060) is O-[5-bromo-2-[(phenylhydrazinylidene)methyl]phenyl] N,N-dimethylcarbamothioate.
What is the SMILES notation for O-[5-bromo-2-[(phenylhydrazinylidene)methyl]phenyl] N,N-dimethylcarbamothioate?
The canonical SMILES for O-[5-bromo-2-[(phenylhydrazinylidene)methyl]phenyl] N,N-dimethylcarbamothioate is CN(C)C(=S)Oc1cc(Br)ccc1C=NNc1ccccc1.
What is the InChIKey of O-[5-bromo-2-[(phenylhydrazinylidene)methyl]phenyl] N,N-dimethylcarbamothioate?
The InChIKey is BPEDJCXPRWHIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3OS/c1-20(2)16(22)21-15-10-13(17)9-8-12(15)11-18-19-14-6-4-3-5-7-14/h3-11,19H,1-2H3.
What are the key properties of O-[5-bromo-2-[(phenylhydrazinylidene)methyl]phenyl] N,N-dimethylcarbamothioate?
O-[5-bromo-2-[(phenylhydrazinylidene)methyl]phenyl] N,N-dimethylcarbamothioate has a molecular weight of 378.30 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-[5-bromo-2-[(phenylhydrazinylidene)methyl]phenyl] N,N-dimethylcarbamothioate is sourced from PubChem (CID 169384060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).