3-[[bis(2-hydroxyethyl)amino]methyl]-4-fluorobenzenecarbothioamide

C12H17FN2O2S — CID 61235792

IUPAC3-[[bis(2-hydroxyethyl)amino]methyl]-4-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(F)c(CN(CCO)CCO)c1
InChIInChI=1S/C12H17FN2O2S/c13-11-2-1-9(12(14)18)7-10(11)8-15(3-5-16)4-6-17/h1-2,7,16-17H,3-6,8H2,(H2,14,18)
InChIKeyMQWPBOYXEVZLHN-UHFFFAOYSA-N
MW272.34 g/mol
LogP0.25
Rot. Bonds7

About 3-[[bis(2-hydroxyethyl)amino]methyl]-4-fluorobenzenecarbothioamide

3-[[bis(2-hydroxyethyl)amino]methyl]-4-fluorobenzenecarbothioamide (PubChem CID 61235792) has the molecular formula C12H17FN2O2S and a molecular weight of 272.34 g/mol. Its IUPAC name is 3-[[bis(2-hydroxyethyl)amino]methyl]-4-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name3-[[bis(2-hydroxyethyl)amino]methyl]-4-fluorobenzenecarbothioamide
PubChem CID61235792
Molecular FormulaC12H17FN2O2S
Molecular Weight272.34 g/mol
Exact Mass272.10
IUPAC Name3-[[bis(2-hydroxyethyl)amino]methyl]-4-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(F)c(CN(CCO)CCO)c1
InChIInChI=1S/C12H17FN2O2S/c13-11-2-1-9(12(14)18)7-10(11)8-15(3-5-16)4-6-17/h1-2,7,16-17H,3-6,8H2,(H2,14,18)
InChIKeyMQWPBOYXEVZLHN-UHFFFAOYSA-N
XLogP0.25
TPSA69.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 50.25
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

3-[[bis(2-hydroxyethyl)amino]methyl]-4-fluorobenzamide
CID 62020933
4-fluoro-3-[[1-hydroxypropan-2-yl(methyl)amino]methyl]benzenecarbothioamide
CID 113426033
4-[[ethyl(3-hydroxypropyl)amino]methyl]-3-fluorobenzenecarbothioamide
CID 113468697
4-fluoro-3-[[2-hydroxyethyl(propyl)amino]methyl]benzohydrazide
CID 107458527
4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]-3-methylbenzenecarbothioamide
CID 107479970
4-[[bis(2-methoxyethyl)amino]methyl]-3-fluorobenzenecarbothioamide
CID 61418959
4-fluoro-3-[[methyl(2-methylsulfanylethyl)amino]methyl]benzenecarbothioamide
CID 112659823
4-fluoro-3-[[methyl(2-methylpropyl)amino]methyl]benzenecarbothioamide
CID 43272120
4-fluoro-3-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]benzoic acid
CID 107480934
4-fluoro-2-[[2-hydroxyethyl(propyl)amino]methyl]benzenecarbothioamide
CID 64765415
3-[[1-cyclopropylethyl(methyl)amino]methyl]-4-fluorobenzenecarbothioamide
CID 43569173
2-[[butyl(2-hydroxyethyl)amino]methyl]-4-fluorobenzenecarbothioamide
CID 64763758

Frequently Asked Questions

What is the IUPAC name of 3-[[bis(2-hydroxyethyl)amino]methyl]-4-fluorobenzenecarbothioamide?
The IUPAC name of 3-[[bis(2-hydroxyethyl)amino]methyl]-4-fluorobenzenecarbothioamide (CID 61235792) is 3-[[bis(2-hydroxyethyl)amino]methyl]-4-fluorobenzenecarbothioamide.
What is the SMILES notation for 3-[[bis(2-hydroxyethyl)amino]methyl]-4-fluorobenzenecarbothioamide?
The canonical SMILES for 3-[[bis(2-hydroxyethyl)amino]methyl]-4-fluorobenzenecarbothioamide is NC(=S)c1ccc(F)c(CN(CCO)CCO)c1.
What is the InChIKey of 3-[[bis(2-hydroxyethyl)amino]methyl]-4-fluorobenzenecarbothioamide?
The InChIKey is MQWPBOYXEVZLHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O2S/c13-11-2-1-9(12(14)18)7-10(11)8-15(3-5-16)4-6-17/h1-2,7,16-17H,3-6,8H2,(H2,14,18).
What are the key properties of 3-[[bis(2-hydroxyethyl)amino]methyl]-4-fluorobenzenecarbothioamide?
3-[[bis(2-hydroxyethyl)amino]methyl]-4-fluorobenzenecarbothioamide has a molecular weight of 272.34 g/mol, XLogP of 0.25, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[bis(2-hydroxyethyl)amino]methyl]-4-fluorobenzenecarbothioamide is sourced from PubChem (CID 61235792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).