4-bromo-2-(1-morpholin-4-ylpropan-2-ylamino)benzenecarbothioamide

C14H20BrN3OS — CID 114902945

IUPAC4-bromo-2-(1-morpholin-4-ylpropan-2-ylamino)benzenecarbothioamide
SMILESCC(CN1CCOCC1)Nc1cc(Br)ccc1C(N)=S
InChIInChI=1S/C14H20BrN3OS/c1-10(9-18-4-6-19-7-5-18)17-13-8-11(15)2-3-12(13)14(16)20/h2-3,8,10,17H,4-7,9H2,1H3,(H2,16,20)
InChIKeyJWPWSRJARPDPGQ-UHFFFAOYSA-N
MW358.31 g/mol
LogP2.22
Rot. Bonds5

About 4-bromo-2-(1-morpholin-4-ylpropan-2-ylamino)benzenecarbothioamide

4-bromo-2-(1-morpholin-4-ylpropan-2-ylamino)benzenecarbothioamide (PubChem CID 114902945) has the molecular formula C14H20BrN3OS and a molecular weight of 358.31 g/mol. Its IUPAC name is 4-bromo-2-(1-morpholin-4-ylpropan-2-ylamino)benzenecarbothioamide.

Molecular Properties

Compound Name4-bromo-2-(1-morpholin-4-ylpropan-2-ylamino)benzenecarbothioamide
PubChem CID114902945
Molecular FormulaC14H20BrN3OS
Molecular Weight358.31 g/mol
Exact Mass357.05
IUPAC Name4-bromo-2-(1-morpholin-4-ylpropan-2-ylamino)benzenecarbothioamide
SMILESCC(CN1CCOCC1)Nc1cc(Br)ccc1C(N)=S
InChIInChI=1S/C14H20BrN3OS/c1-10(9-18-4-6-19-7-5-18)17-13-8-11(15)2-3-12(13)14(16)20/h2-3,8,10,17H,4-7,9H2,1H3,(H2,16,20)
InChIKeyJWPWSRJARPDPGQ-UHFFFAOYSA-N
XLogP2.22
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.31
LogP ≤ 52.22
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

2-bromo-3-fluoro-4-(1-morpholin-4-ylpropan-2-ylamino)benzenecarbothioamide
CID 107534845
4-bromo-N-(1-morpholin-4-ylpropan-2-yl)-2-nitroaniline
CID 60964780
4-methyl-1-N-(1-morpholin-4-ylpropan-2-yl)benzene-1,2-diamine
CID 54965108
2-(5-bromo-2-carbamothioylanilino)-N,N-dimethylpropanamide
CID 114902916
3-(1-piperidin-1-ylpropan-2-ylamino)pyridine-4-carbothioamide
CID 114288317
5-chloro-2-(1-piperidin-1-ylpropan-2-ylamino)benzenecarbothioamide
CID 62494206
4-carbamothioyl-N-(1-morpholin-4-ylpropan-2-yl)benzamide
CID 61499910
3-carbamothioyl-N-(1-morpholin-4-ylpropan-2-yl)benzamide
CID 61499952
2,4-dibromo-N-(1-morpholin-4-ylpropan-2-yl)benzenesulfonamide
CID 61060886
4-bromo-2-[(2-hydroxy-3-morpholin-4-ylpropyl)amino]benzonitrile
CID 107797947
4-amino-3-(1-morpholin-4-ylpropan-2-ylamino)benzenesulfonamide
CID 82900216
1-(3-bromophenyl)-2-(1-morpholin-4-ylpropan-2-ylamino)ethanol
CID 60969893

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(1-morpholin-4-ylpropan-2-ylamino)benzenecarbothioamide?
The IUPAC name of 4-bromo-2-(1-morpholin-4-ylpropan-2-ylamino)benzenecarbothioamide (CID 114902945) is 4-bromo-2-(1-morpholin-4-ylpropan-2-ylamino)benzenecarbothioamide.
What is the SMILES notation for 4-bromo-2-(1-morpholin-4-ylpropan-2-ylamino)benzenecarbothioamide?
The canonical SMILES for 4-bromo-2-(1-morpholin-4-ylpropan-2-ylamino)benzenecarbothioamide is CC(CN1CCOCC1)Nc1cc(Br)ccc1C(N)=S.
What is the InChIKey of 4-bromo-2-(1-morpholin-4-ylpropan-2-ylamino)benzenecarbothioamide?
The InChIKey is JWPWSRJARPDPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3OS/c1-10(9-18-4-6-19-7-5-18)17-13-8-11(15)2-3-12(13)14(16)20/h2-3,8,10,17H,4-7,9H2,1H3,(H2,16,20).
What are the key properties of 4-bromo-2-(1-morpholin-4-ylpropan-2-ylamino)benzenecarbothioamide?
4-bromo-2-(1-morpholin-4-ylpropan-2-ylamino)benzenecarbothioamide has a molecular weight of 358.31 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(1-morpholin-4-ylpropan-2-ylamino)benzenecarbothioamide is sourced from PubChem (CID 114902945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).