3-bromo-4-[3-hydroxypropyl(propan-2-yl)amino]benzenecarbothioamide

C13H19BrN2OS — CID 82804443

IUPAC3-bromo-4-[3-hydroxypropyl(propan-2-yl)amino]benzenecarbothioamide
SMILESCC(C)N(CCCO)c1ccc(C(N)=S)cc1Br
InChIInChI=1S/C13H19BrN2OS/c1-9(2)16(6-3-7-17)12-5-4-10(13(15)18)8-11(12)14/h4-5,8-9,17H,3,6-7H2,1-2H3,(H2,15,18)
InChIKeyPNOYLXMOFGJISI-UHFFFAOYSA-N
MW331.28 g/mol
LogP2.68
Rot. Bonds6

About 3-bromo-4-[3-hydroxypropyl(propan-2-yl)amino]benzenecarbothioamide

3-bromo-4-[3-hydroxypropyl(propan-2-yl)amino]benzenecarbothioamide (PubChem CID 82804443) has the molecular formula C13H19BrN2OS and a molecular weight of 331.28 g/mol. Its IUPAC name is 3-bromo-4-[3-hydroxypropyl(propan-2-yl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name3-bromo-4-[3-hydroxypropyl(propan-2-yl)amino]benzenecarbothioamide
PubChem CID82804443
Molecular FormulaC13H19BrN2OS
Molecular Weight331.28 g/mol
Exact Mass330.04
IUPAC Name3-bromo-4-[3-hydroxypropyl(propan-2-yl)amino]benzenecarbothioamide
SMILESCC(C)N(CCCO)c1ccc(C(N)=S)cc1Br
InChIInChI=1S/C13H19BrN2OS/c1-9(2)16(6-3-7-17)12-5-4-10(13(15)18)8-11(12)14/h4-5,8-9,17H,3,6-7H2,1-2H3,(H2,15,18)
InChIKeyPNOYLXMOFGJISI-UHFFFAOYSA-N
XLogP2.68
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.28
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-[5-hydroxypentyl(methyl)amino]benzenecarbothioamide
CID 107199792
3-chloro-4-[pentyl(propan-2-yl)amino]benzenecarbothioamide
CID 63519079
3-methyl-4-[propan-2-yl(propyl)amino]benzenecarbothioamide
CID 54934148
2-fluoro-6-[3-hydroxypropyl(propan-2-yl)amino]benzenecarbothioamide
CID 79512885
3-bromo-4-[cyclopropyl(3-methylbutyl)amino]benzenecarbothioamide
CID 82804547
3-bromo-4-[methyl(3,3,3-trifluoropropyl)amino]benzenecarbothioamide
CID 82804762
3-(2-amino-4-bromo-5-fluoro-N-propan-2-ylanilino)propan-1-ol
CID 66109547
4-[butan-2-yl(butyl)amino]-3-fluorobenzenecarbothioamide
CID 63519781
4-bromo-N'-hydroxy-2-[3-hydroxypropyl(propan-2-yl)amino]benzenecarboximidamide
CID 114903982
3-[3-hydroxypropyl(propan-2-yl)amino]pyrazine-2-carbothioamide
CID 62684968
4-carbamothioyl-N-(3-hydroxypropyl)-N-propan-2-ylbenzamide
CID 54999256
3-amino-4-[3-hydroxypropyl(propan-2-yl)amino]benzenesulfonamide
CID 54993716

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[3-hydroxypropyl(propan-2-yl)amino]benzenecarbothioamide?
The IUPAC name of 3-bromo-4-[3-hydroxypropyl(propan-2-yl)amino]benzenecarbothioamide (CID 82804443) is 3-bromo-4-[3-hydroxypropyl(propan-2-yl)amino]benzenecarbothioamide.
What is the SMILES notation for 3-bromo-4-[3-hydroxypropyl(propan-2-yl)amino]benzenecarbothioamide?
The canonical SMILES for 3-bromo-4-[3-hydroxypropyl(propan-2-yl)amino]benzenecarbothioamide is CC(C)N(CCCO)c1ccc(C(N)=S)cc1Br.
What is the InChIKey of 3-bromo-4-[3-hydroxypropyl(propan-2-yl)amino]benzenecarbothioamide?
The InChIKey is PNOYLXMOFGJISI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2OS/c1-9(2)16(6-3-7-17)12-5-4-10(13(15)18)8-11(12)14/h4-5,8-9,17H,3,6-7H2,1-2H3,(H2,15,18).
What are the key properties of 3-bromo-4-[3-hydroxypropyl(propan-2-yl)amino]benzenecarbothioamide?
3-bromo-4-[3-hydroxypropyl(propan-2-yl)amino]benzenecarbothioamide has a molecular weight of 331.28 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[3-hydroxypropyl(propan-2-yl)amino]benzenecarbothioamide is sourced from PubChem (CID 82804443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).