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

C11H13BrN4OS2 — CID 168536367

IUPACO-[5-bromo-2-[(carbamothioylhydrazinylidene)methyl]phenyl] N,N-dimethylcarbamothioate
SMILESCN(C)C(=S)Oc1cc(Br)ccc1C=NNC(N)=S
InChIInChI=1S/C11H13BrN4OS2/c1-16(2)11(19)17-9-5-8(12)4-3-7(9)6-14-15-10(13)18/h3-6H,1-2H3,(H3,13,15,18)
InChIKeyRSCSPEDHHRRKPP-UHFFFAOYSA-N
MW361.29 g/mol
LogP1.84
Rot. Bonds3

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

O-[5-bromo-2-[(carbamothioylhydrazinylidene)methyl]phenyl] N,N-dimethylcarbamothioate (PubChem CID 168536367) has the molecular formula C11H13BrN4OS2 and a molecular weight of 361.29 g/mol. Its IUPAC name is O-[5-bromo-2-[(carbamothioylhydrazinylidene)methyl]phenyl] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameO-[5-bromo-2-[(carbamothioylhydrazinylidene)methyl]phenyl] N,N-dimethylcarbamothioate
PubChem CID168536367
Molecular FormulaC11H13BrN4OS2
Molecular Weight361.29 g/mol
Exact Mass359.97
IUPAC NameO-[5-bromo-2-[(carbamothioylhydrazinylidene)methyl]phenyl] N,N-dimethylcarbamothioate
SMILESCN(C)C(=S)Oc1cc(Br)ccc1C=NNC(N)=S
InChIInChI=1S/C11H13BrN4OS2/c1-16(2)11(19)17-9-5-8(12)4-3-7(9)6-14-15-10(13)18/h3-6H,1-2H3,(H3,13,15,18)
InChIKeyRSCSPEDHHRRKPP-UHFFFAOYSA-N
XLogP1.84
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.29
LogP ≤ 51.84
H-Bond Donors ≤ 52
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-[(phenylhydrazinylidene)methyl]phenyl] N,N-dimethylcarbamothioate
CID 169384060
[(4-bromo-2-phenylmethoxyphenyl)methylideneamino]thiourea
CID 168535095
O-[5-bromo-2-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] N,N-dimethylcarbamothioate
CID 168619521
[(4-bromo-2-piperidin-1-ylphenyl)methylideneamino]thiourea
CID 168536273
[4-bromo-2-[(carbamothioylhydrazinylidene)methyl]phenyl] benzoate
CID 1001880
[4-bromo-2-[(Z)-(carbamothioylhydrazinylidene)methyl]phenyl] 3,4-dimethoxybenzoate
CID 6108948
[(2-bromo-4-methylphenyl)methylideneamino]thiourea
CID 168534183
2-[4-bromo-2-[(carbamothioylhydrazinylidene)methyl]phenoxy]acetic acid
CID 57368044
[(2,3-dichloro-4-methoxyphenyl)methylideneamino]thiourea
CID 91352635
[(2-bromo-5-hydroxyphenyl)methylideneamino]thiourea
CID 168534135
[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 7575205
[(E)-(3-bromophenyl)methylideneamino]thiourea
CID 7695054

Frequently Asked Questions

What is the IUPAC name of O-[5-bromo-2-[(carbamothioylhydrazinylidene)methyl]phenyl] N,N-dimethylcarbamothioate?
The IUPAC name of O-[5-bromo-2-[(carbamothioylhydrazinylidene)methyl]phenyl] N,N-dimethylcarbamothioate (CID 168536367) is O-[5-bromo-2-[(carbamothioylhydrazinylidene)methyl]phenyl] N,N-dimethylcarbamothioate.
What is the SMILES notation for O-[5-bromo-2-[(carbamothioylhydrazinylidene)methyl]phenyl] N,N-dimethylcarbamothioate?
The canonical SMILES for O-[5-bromo-2-[(carbamothioylhydrazinylidene)methyl]phenyl] N,N-dimethylcarbamothioate is CN(C)C(=S)Oc1cc(Br)ccc1C=NNC(N)=S.
What is the InChIKey of O-[5-bromo-2-[(carbamothioylhydrazinylidene)methyl]phenyl] N,N-dimethylcarbamothioate?
The InChIKey is RSCSPEDHHRRKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN4OS2/c1-16(2)11(19)17-9-5-8(12)4-3-7(9)6-14-15-10(13)18/h3-6H,1-2H3,(H3,13,15,18).
What are the key properties of O-[5-bromo-2-[(carbamothioylhydrazinylidene)methyl]phenyl] N,N-dimethylcarbamothioate?
O-[5-bromo-2-[(carbamothioylhydrazinylidene)methyl]phenyl] N,N-dimethylcarbamothioate has a molecular weight of 361.29 g/mol, XLogP of 1.84, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-[5-bromo-2-[(carbamothioylhydrazinylidene)methyl]phenyl] N,N-dimethylcarbamothioate is sourced from PubChem (CID 168536367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).