6-[[(E)-1-(3-bromophenyl)ethylideneamino]carbamothioylamino]-N-hydroxyhexanamide

C15H21BrN4O2S — CID 162670836

IUPAC6-[[(E)-1-(3-bromophenyl)ethylideneamino]carbamothioylamino]-N-hydroxyhexanamide
SMILESC/C(=N\NC(=S)NCCCCCC(=O)NO)c1cccc(Br)c1
InChIInChI=1S/C15H21BrN4O2S/c1-11(12-6-5-7-13(16)10-12)18-19-15(23)17-9-4-2-3-8-14(21)20-22/h5-7,10,22H,2-4,8-9H2,1H3,(H,20,21)(H2,17,19,23)/b18-11+
InChIKeyPKGSNZSUSOFAJI-WOJGMQOQSA-N
MW401.33 g/mol
LogP2.70
Rot. Bonds8

About 6-[[(E)-1-(3-bromophenyl)ethylideneamino]carbamothioylamino]-N-hydroxyhexanamide

6-[[(E)-1-(3-bromophenyl)ethylideneamino]carbamothioylamino]-N-hydroxyhexanamide (PubChem CID 162670836) has the molecular formula C15H21BrN4O2S and a molecular weight of 401.33 g/mol. Its IUPAC name is 6-[[(E)-1-(3-bromophenyl)ethylideneamino]carbamothioylamino]-N-hydroxyhexanamide.

Molecular Properties

Compound Name6-[[(E)-1-(3-bromophenyl)ethylideneamino]carbamothioylamino]-N-hydroxyhexanamide
PubChem CID162670836
Molecular FormulaC15H21BrN4O2S
Molecular Weight401.33 g/mol
Exact Mass400.06
IUPAC Name6-[[(E)-1-(3-bromophenyl)ethylideneamino]carbamothioylamino]-N-hydroxyhexanamide
SMILESC/C(=N\NC(=S)NCCCCCC(=O)NO)c1cccc(Br)c1
InChIInChI=1S/C15H21BrN4O2S/c1-11(12-6-5-7-13(16)10-12)18-19-15(23)17-9-4-2-3-8-14(21)20-22/h5-7,10,22H,2-4,8-9H2,1H3,(H,20,21)(H2,17,19,23)/b18-11+
InChIKeyPKGSNZSUSOFAJI-WOJGMQOQSA-N
XLogP2.70
TPSA85.75 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.33
LogP ≤ 52.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'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

N-[(E)-1-(3-bromophenyl)ethylideneamino]undecanamide
CID 19685706
N,N'-bis[1-(3-bromophenyl)ethylideneamino]pentanediamide
CID 4580556
6-[(benzhydrylideneamino)carbamothioylamino]-N-hydroxyhexanamide
CID 162662972
N'-[(2E)-2-[1-(3-bromophenyl)ethylidene]hydrazinyl]-N-hydroxy-N'-sulfanylheptanediamide
CID 155663169
methyl 6-[[(Z)-1-phenylethylideneamino]carbamothioylamino]hexanoate
CID 9350356
3-bromo-N-[(E)-1-(3-bromophenyl)ethylideneamino]benzamide
CID 19685670
1-[(Z)-1-(3-bromophenyl)ethylideneamino]-3-(4-methylphenyl)thiourea
CID 6047430
N-[(E)-1-(3-hydroxyphenyl)ethylideneamino]decanamide
CID 19685450
N,N'-bis[1-(3-methylphenyl)ethylideneamino]hexanediamide
CID 4173231
N,N'-bis[1-(4-bromophenyl)ethylideneamino]heptanediamide
CID 4582452
N,N'-bis(1-phenylethylideneamino)octanediamide
CID 4517497
3-bromo-N-dodecylbenzamide
CID 603918

Frequently Asked Questions

What is the IUPAC name of 6-[[(E)-1-(3-bromophenyl)ethylideneamino]carbamothioylamino]-N-hydroxyhexanamide?
The IUPAC name of 6-[[(E)-1-(3-bromophenyl)ethylideneamino]carbamothioylamino]-N-hydroxyhexanamide (CID 162670836) is 6-[[(E)-1-(3-bromophenyl)ethylideneamino]carbamothioylamino]-N-hydroxyhexanamide.
What is the SMILES notation for 6-[[(E)-1-(3-bromophenyl)ethylideneamino]carbamothioylamino]-N-hydroxyhexanamide?
The canonical SMILES for 6-[[(E)-1-(3-bromophenyl)ethylideneamino]carbamothioylamino]-N-hydroxyhexanamide is C/C(=N\NC(=S)NCCCCCC(=O)NO)c1cccc(Br)c1.
What is the InChIKey of 6-[[(E)-1-(3-bromophenyl)ethylideneamino]carbamothioylamino]-N-hydroxyhexanamide?
The InChIKey is PKGSNZSUSOFAJI-WOJGMQOQSA-N. The full InChI is InChI=1S/C15H21BrN4O2S/c1-11(12-6-5-7-13(16)10-12)18-19-15(23)17-9-4-2-3-8-14(21)20-22/h5-7,10,22H,2-4,8-9H2,1H3,(H,20,21)(H2,17,19,23)/b18-11+.
What are the key properties of 6-[[(E)-1-(3-bromophenyl)ethylideneamino]carbamothioylamino]-N-hydroxyhexanamide?
6-[[(E)-1-(3-bromophenyl)ethylideneamino]carbamothioylamino]-N-hydroxyhexanamide has a molecular weight of 401.33 g/mol, XLogP of 2.70, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(E)-1-(3-bromophenyl)ethylideneamino]carbamothioylamino]-N-hydroxyhexanamide is sourced from PubChem (CID 162670836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).