3-bromo-4-(2-morpholin-4-ylethylamino)benzenecarbothioamide

C13H18BrN3OS — CID 82803789

IUPAC3-bromo-4-(2-morpholin-4-ylethylamino)benzenecarbothioamide
SMILESNC(=S)c1ccc(NCCN2CCOCC2)c(Br)c1
InChIInChI=1S/C13H18BrN3OS/c14-11-9-10(13(15)19)1-2-12(11)16-3-4-17-5-7-18-8-6-17/h1-2,9,16H,3-8H2,(H2,15,19)
InChIKeyVKLBDEJJAUUDDX-UHFFFAOYSA-N
MW344.28 g/mol
LogP1.83
Rot. Bonds5

About 3-bromo-4-(2-morpholin-4-ylethylamino)benzenecarbothioamide

3-bromo-4-(2-morpholin-4-ylethylamino)benzenecarbothioamide (PubChem CID 82803789) has the molecular formula C13H18BrN3OS and a molecular weight of 344.28 g/mol. Its IUPAC name is 3-bromo-4-(2-morpholin-4-ylethylamino)benzenecarbothioamide.

Molecular Properties

Compound Name3-bromo-4-(2-morpholin-4-ylethylamino)benzenecarbothioamide
PubChem CID82803789
Molecular FormulaC13H18BrN3OS
Molecular Weight344.28 g/mol
Exact Mass343.04
IUPAC Name3-bromo-4-(2-morpholin-4-ylethylamino)benzenecarbothioamide
SMILESNC(=S)c1ccc(NCCN2CCOCC2)c(Br)c1
InChIInChI=1S/C13H18BrN3OS/c14-11-9-10(13(15)19)1-2-12(11)16-3-4-17-5-7-18-8-6-17/h1-2,9,16H,3-8H2,(H2,15,19)
InChIKeyVKLBDEJJAUUDDX-UHFFFAOYSA-N
XLogP1.83
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.28
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-4-(2-morpholin-4-ylethylamino)benzenecarbothioamide
CID 43657809
2,3-difluoro-4-(2-morpholin-4-ylethylamino)benzenecarbothioamide
CID 107934440
3-(2-bromo-4-carbamothioylanilino)propanamide
CID 82804027
4-bromo-2,3-dichloro-N-(2-morpholin-4-ylethyl)aniline
CID 107789141
5-fluoro-2-(3-morpholin-4-ylpropylamino)benzenecarbothioamide
CID 63674197
3-bromo-4-[(4-methylpiperazin-1-yl)amino]benzenecarbothioamide
CID 83015687
2-chloro-1-N-(2-morpholin-4-ylethyl)benzene-1,4-diamine
CID 28904413
2,3-difluoro-4-(3-morpholin-4-ylpropylamino)benzenecarbothioamide
CID 107934510
3-bromo-4-(cyclopentylmethylamino)benzenecarbothioamide
CID 82805006
6-(3-morpholin-4-ylpropylamino)pyridine-3-carbothioamide
CID 43348273
3-(2-morpholin-4-ylethylamino)pyrazine-2-carbothioamide
CID 62683926
3-bromo-4-(1,4-oxazepan-4-yl)benzenecarbothioamide
CID 82805205

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(2-morpholin-4-ylethylamino)benzenecarbothioamide?
The IUPAC name of 3-bromo-4-(2-morpholin-4-ylethylamino)benzenecarbothioamide (CID 82803789) is 3-bromo-4-(2-morpholin-4-ylethylamino)benzenecarbothioamide.
What is the SMILES notation for 3-bromo-4-(2-morpholin-4-ylethylamino)benzenecarbothioamide?
The canonical SMILES for 3-bromo-4-(2-morpholin-4-ylethylamino)benzenecarbothioamide is NC(=S)c1ccc(NCCN2CCOCC2)c(Br)c1.
What is the InChIKey of 3-bromo-4-(2-morpholin-4-ylethylamino)benzenecarbothioamide?
The InChIKey is VKLBDEJJAUUDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3OS/c14-11-9-10(13(15)19)1-2-12(11)16-3-4-17-5-7-18-8-6-17/h1-2,9,16H,3-8H2,(H2,15,19).
What are the key properties of 3-bromo-4-(2-morpholin-4-ylethylamino)benzenecarbothioamide?
3-bromo-4-(2-morpholin-4-ylethylamino)benzenecarbothioamide has a molecular weight of 344.28 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(2-morpholin-4-ylethylamino)benzenecarbothioamide is sourced from PubChem (CID 82803789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).