4-[bis(2-hydroxyethyl)amino]-2-bromobenzenecarbothioamide

C11H15BrN2O2S — CID 107277439

IUPAC4-[bis(2-hydroxyethyl)amino]-2-bromobenzenecarbothioamide
SMILESNC(=S)c1ccc(N(CCO)CCO)cc1Br
InChIInChI=1S/C11H15BrN2O2S/c12-10-7-8(1-2-9(10)11(13)17)14(3-5-15)4-6-16/h1-2,7,15-16H,3-6H2,(H2,13,17)
InChIKeyMBHKCEGDSXZRKV-UHFFFAOYSA-N
MW319.22 g/mol
LogP0.87
Rot. Bonds6

About 4-[bis(2-hydroxyethyl)amino]-2-bromobenzenecarbothioamide

4-[bis(2-hydroxyethyl)amino]-2-bromobenzenecarbothioamide (PubChem CID 107277439) has the molecular formula C11H15BrN2O2S and a molecular weight of 319.22 g/mol. Its IUPAC name is 4-[bis(2-hydroxyethyl)amino]-2-bromobenzenecarbothioamide.

Molecular Properties

Compound Name4-[bis(2-hydroxyethyl)amino]-2-bromobenzenecarbothioamide
PubChem CID107277439
Molecular FormulaC11H15BrN2O2S
Molecular Weight319.22 g/mol
Exact Mass318.00
IUPAC Name4-[bis(2-hydroxyethyl)amino]-2-bromobenzenecarbothioamide
SMILESNC(=S)c1ccc(N(CCO)CCO)cc1Br
InChIInChI=1S/C11H15BrN2O2S/c12-10-7-8(1-2-9(10)11(13)17)14(3-5-15)4-6-16/h1-2,7,15-16H,3-6H2,(H2,13,17)
InChIKeyMBHKCEGDSXZRKV-UHFFFAOYSA-N
XLogP0.87
TPSA69.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.22
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4-[butyl(2-hydroxyethyl)amino]benzenecarbothioamide
CID 107277482
2-bromo-4-[cyclobutyl(2-hydroxyethyl)amino]benzenecarbothioamide
CID 107278171
4-[bis(2-hydroxyethyl)amino]-2-(trifluoromethyl)benzenecarbothioamide
CID 61234313
2-bromo-4-[cyclohexyl(2-hydroxyethyl)amino]benzenecarbothioamide
CID 107277590
4-[2-hydroxyethyl(propyl)amino]-2-(trifluoromethyl)benzenecarbothioamide
CID 61425931
2-[3-bromo-4-carbamothioyl-N-(2-methylpropyl)anilino]acetamide
CID 107277610
2-chloro-4-[2,2-difluoroethyl(2-hydroxyethyl)amino]benzenecarbothioamide
CID 107479829
4-(dipropylamino)-2-methylbenzenecarbothioamide
CID 81278412
2-fluoro-4-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarbothioamide
CID 115368138
2-bromo-4-[cyclobutylmethyl(methyl)amino]benzenecarbothioamide
CID 107277750
4-[bis(2-hydroxyethyl)amino]-2-chloro-N'-hydroxybenzenecarboximidamide
CID 76981473
2-chloro-4-(dibutylamino)benzenecarbothioamide
CID 63518017

Frequently Asked Questions

What is the IUPAC name of 4-[bis(2-hydroxyethyl)amino]-2-bromobenzenecarbothioamide?
The IUPAC name of 4-[bis(2-hydroxyethyl)amino]-2-bromobenzenecarbothioamide (CID 107277439) is 4-[bis(2-hydroxyethyl)amino]-2-bromobenzenecarbothioamide.
What is the SMILES notation for 4-[bis(2-hydroxyethyl)amino]-2-bromobenzenecarbothioamide?
The canonical SMILES for 4-[bis(2-hydroxyethyl)amino]-2-bromobenzenecarbothioamide is NC(=S)c1ccc(N(CCO)CCO)cc1Br.
What is the InChIKey of 4-[bis(2-hydroxyethyl)amino]-2-bromobenzenecarbothioamide?
The InChIKey is MBHKCEGDSXZRKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O2S/c12-10-7-8(1-2-9(10)11(13)17)14(3-5-15)4-6-16/h1-2,7,15-16H,3-6H2,(H2,13,17).
What are the key properties of 4-[bis(2-hydroxyethyl)amino]-2-bromobenzenecarbothioamide?
4-[bis(2-hydroxyethyl)amino]-2-bromobenzenecarbothioamide has a molecular weight of 319.22 g/mol, XLogP of 0.87, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(2-hydroxyethyl)amino]-2-bromobenzenecarbothioamide is sourced from PubChem (CID 107277439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).