[2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] carbamimidothioate

C9H8Br2N4O3S — CID 3722374

IUPAC[2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] carbamimidothioate
SMILES[H]/N=C(\N)SCC(=O)Nc1c(Br)cc([N+](=O)[O-])cc1Br
InChIInChI=1S/C9H8Br2N4O3S/c10-5-1-4(15(17)18)2-6(11)8(5)14-7(16)3-19-9(12)13/h1-2H,3H2,(H3,12,13)(H,14,16)
InChIKeyNNKZAFZUHUIPOR-UHFFFAOYSA-N
MW412.06 g/mol
LogP2.68
Rot. Bonds4

About [2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] carbamimidothioate

[2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] carbamimidothioate (PubChem CID 3722374) has the molecular formula C9H8Br2N4O3S and a molecular weight of 412.06 g/mol. Its IUPAC name is [2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] carbamimidothioate.

Molecular Properties

Compound Name[2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] carbamimidothioate
PubChem CID3722374
Molecular FormulaC9H8Br2N4O3S
Molecular Weight412.06 g/mol
Exact Mass409.87
IUPAC Name[2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] carbamimidothioate
SMILES[H]/N=C(\N)SCC(=O)Nc1c(Br)cc([N+](=O)[O-])cc1Br
InChIInChI=1S/C9H8Br2N4O3S/c10-5-1-4(15(17)18)2-6(11)8(5)14-7(16)3-19-9(12)13/h1-2H,3H2,(H3,12,13)(H,14,16)
InChIKeyNNKZAFZUHUIPOR-UHFFFAOYSA-N
XLogP2.68
TPSA122.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.06
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(2,6-dichloro-4-nitroanilino)-2-oxoethyl] carbamimidothioate
CID 3792540
[2-oxo-2-(2,4,6-tribromoanilino)ethyl] carbamimidothioate;hydrochloride
CID 44783898
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] carbamimidothioate;hydrochloride
CID 44783895
[2-(4-bromoanilino)-2-oxoethyl] carbamimidothioate
CID 60642033
N-(2,6-dibromo-4-nitrophenyl)-2-(dimethylamino)acetamide
CID 3630388
(2,6-dibromo-4-nitrophenyl)thiourea
CID 3776125
[2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] propanoate
CID 7851463
2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2,6-dibromo-4-nitrophenyl)acetamide
CID 55869474
N-(2,6-dibromo-4-nitrophenyl)-2-(4-nitropyrazol-1-yl)acetamide
CID 19515910
[2-(3-nitrophenyl)-2-oxoethyl] carbamimidothioate
CID 45049306
[2-(3,5-difluoroanilino)-2-oxoethyl] carbamimidothioate
CID 65211621
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] carbamimidothioate
CID 60722168

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] carbamimidothioate?
The IUPAC name of [2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] carbamimidothioate (CID 3722374) is [2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] carbamimidothioate.
What is the SMILES notation for [2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] carbamimidothioate?
The canonical SMILES for [2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] carbamimidothioate is [H]/N=C(\N)SCC(=O)Nc1c(Br)cc([N+](=O)[O-])cc1Br.
What is the InChIKey of [2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] carbamimidothioate?
The InChIKey is NNKZAFZUHUIPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Br2N4O3S/c10-5-1-4(15(17)18)2-6(11)8(5)14-7(16)3-19-9(12)13/h1-2H,3H2,(H3,12,13)(H,14,16).
What are the key properties of [2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] carbamimidothioate?
[2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] carbamimidothioate has a molecular weight of 412.06 g/mol, XLogP of 2.68, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] carbamimidothioate is sourced from PubChem (CID 3722374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).