3-fluoro-4-[[propan-2-yl(propyl)amino]methyl]benzenecarbothioamide

C14H21FN2S — CID 43269585

IUPAC3-fluoro-4-[[propan-2-yl(propyl)amino]methyl]benzenecarbothioamide
SMILESCCCN(Cc1ccc(C(N)=S)cc1F)C(C)C
InChIInChI=1S/C14H21FN2S/c1-4-7-17(10(2)3)9-12-6-5-11(14(16)18)8-13(12)15/h5-6,8,10H,4,7,9H2,1-3H3,(H2,16,18)
InChIKeyGVOUOPZTVXBCDR-UHFFFAOYSA-N
MW268.40 g/mol
LogP3.08
Rot. Bonds6

About 3-fluoro-4-[[propan-2-yl(propyl)amino]methyl]benzenecarbothioamide

3-fluoro-4-[[propan-2-yl(propyl)amino]methyl]benzenecarbothioamide (PubChem CID 43269585) has the molecular formula C14H21FN2S and a molecular weight of 268.40 g/mol. Its IUPAC name is 3-fluoro-4-[[propan-2-yl(propyl)amino]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-fluoro-4-[[propan-2-yl(propyl)amino]methyl]benzenecarbothioamide
PubChem CID43269585
Molecular FormulaC14H21FN2S
Molecular Weight268.40 g/mol
Exact Mass268.14
IUPAC Name3-fluoro-4-[[propan-2-yl(propyl)amino]methyl]benzenecarbothioamide
SMILESCCCN(Cc1ccc(C(N)=S)cc1F)C(C)C
InChIInChI=1S/C14H21FN2S/c1-4-7-17(10(2)3)9-12-6-5-11(14(16)18)8-13(12)15/h5-6,8,10H,4,7,9H2,1-3H3,(H2,16,18)
InChIKeyGVOUOPZTVXBCDR-UHFFFAOYSA-N
XLogP3.08
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[[ethyl(1-methoxypropan-2-yl)amino]methyl]-3-fluorobenzenecarbothioamide
CID 55011380
4-[[butan-2-yl(methyl)amino]methyl]-3-fluorobenzenecarbothioamide
CID 43272941
4-[[propan-2-yl(propyl)amino]methyl]benzenecarbothioamide
CID 43269597
4-[[ethyl(3-hydroxypropyl)amino]methyl]-3-fluorobenzenecarbothioamide
CID 113468697
4-[[butyl(cyclopropyl)amino]methyl]-3-fluorobenzenecarbothioamide
CID 61441292
4-[[bis(2-methoxyethyl)amino]methyl]-3-fluorobenzenecarbothioamide
CID 61418959
4-[[butan-2-yl(butyl)amino]methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 76912069
2-[(4-carbamoyl-2-fluorophenyl)methyl-propan-2-ylamino]acetic acid
CID 60839972
4-[[cyclopropyl(ethyl)amino]methyl]-3-fluorobenzenecarbothioamide
CID 43264198
3-methyl-4-[[2-methylpropyl(propan-2-yl)amino]methyl]benzenecarbothioamide
CID 114481857
3-fluoro-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide
CID 60892532
3-fluoro-4-(propoxymethyl)benzenecarbothioamide
CID 43248082

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[propan-2-yl(propyl)amino]methyl]benzenecarbothioamide?
The IUPAC name of 3-fluoro-4-[[propan-2-yl(propyl)amino]methyl]benzenecarbothioamide (CID 43269585) is 3-fluoro-4-[[propan-2-yl(propyl)amino]methyl]benzenecarbothioamide.
What is the SMILES notation for 3-fluoro-4-[[propan-2-yl(propyl)amino]methyl]benzenecarbothioamide?
The canonical SMILES for 3-fluoro-4-[[propan-2-yl(propyl)amino]methyl]benzenecarbothioamide is CCCN(Cc1ccc(C(N)=S)cc1F)C(C)C.
What is the InChIKey of 3-fluoro-4-[[propan-2-yl(propyl)amino]methyl]benzenecarbothioamide?
The InChIKey is GVOUOPZTVXBCDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2S/c1-4-7-17(10(2)3)9-12-6-5-11(14(16)18)8-13(12)15/h5-6,8,10H,4,7,9H2,1-3H3,(H2,16,18).
What are the key properties of 3-fluoro-4-[[propan-2-yl(propyl)amino]methyl]benzenecarbothioamide?
3-fluoro-4-[[propan-2-yl(propyl)amino]methyl]benzenecarbothioamide has a molecular weight of 268.40 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[propan-2-yl(propyl)amino]methyl]benzenecarbothioamide is sourced from PubChem (CID 43269585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).