4-[2-[di(propan-2-yl)amino]ethylamino]-3,5-difluorobenzenecarbothioamide

C15H23F2N3S — CID 81286900

IUPAC4-[2-[di(propan-2-yl)amino]ethylamino]-3,5-difluorobenzenecarbothioamide
SMILESCC(C)N(CCNc1c(F)cc(C(N)=S)cc1F)C(C)C
InChIInChI=1S/C15H23F2N3S/c1-9(2)20(10(3)4)6-5-19-14-12(16)7-11(15(18)21)8-13(14)17/h7-10,19H,5-6H2,1-4H3,(H2,18,21)
InChIKeyNUBUTWBYMSBELS-UHFFFAOYSA-N
MW315.43 g/mol
LogP3.13
Rot. Bonds7

About 4-[2-[di(propan-2-yl)amino]ethylamino]-3,5-difluorobenzenecarbothioamide

4-[2-[di(propan-2-yl)amino]ethylamino]-3,5-difluorobenzenecarbothioamide (PubChem CID 81286900) has the molecular formula C15H23F2N3S and a molecular weight of 315.43 g/mol. Its IUPAC name is 4-[2-[di(propan-2-yl)amino]ethylamino]-3,5-difluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-[2-[di(propan-2-yl)amino]ethylamino]-3,5-difluorobenzenecarbothioamide
PubChem CID81286900
Molecular FormulaC15H23F2N3S
Molecular Weight315.43 g/mol
Exact Mass315.16
IUPAC Name4-[2-[di(propan-2-yl)amino]ethylamino]-3,5-difluorobenzenecarbothioamide
SMILESCC(C)N(CCNc1c(F)cc(C(N)=S)cc1F)C(C)C
InChIInChI=1S/C15H23F2N3S/c1-9(2)20(10(3)4)6-5-19-14-12(16)7-11(15(18)21)8-13(14)17/h7-10,19H,5-6H2,1-4H3,(H2,18,21)
InChIKeyNUBUTWBYMSBELS-UHFFFAOYSA-N
XLogP3.13
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.43
LogP ≤ 53.13
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

4-[2-[di(propan-2-yl)amino]ethylamino]-3,5-difluorobenzonitrile
CID 52820169
2-(4-carbamothioyl-2,6-difluoroanilino)-N-propan-2-ylacetamide
CID 81286543
4-[2-(ethylsulfamoyl)ethylamino]-3,5-difluorobenzenecarbothioamide
CID 106339319
3,5-difluoro-4-(pentan-3-ylamino)benzenecarbothioamide
CID 81285853
3,5-difluoro-4-[2-(trifluoromethylsulfanyl)ethylamino]benzenecarbothioamide
CID 106428952
4-[2-[di(propan-2-yl)amino]ethylamino]-2-methylbenzenecarbothioamide
CID 81278583
4-[2-[di(propan-2-yl)amino]ethoxy]-3-fluorobenzenecarbothioamide
CID 115505528
4-(3-cyclopentylpropylamino)-3,5-difluorobenzenecarbothioamide
CID 106010280
4-[[1-(dimethylamino)cyclobutyl]methylamino]-3,5-difluorobenzenecarbothioamide
CID 105418069
3-[2-[di(propan-2-yl)amino]ethylamino]pyrazine-2-carbothioamide
CID 55102943
2-(4-carbamothioyl-2,6-difluoroanilino)-N-ethylacetamide
CID 81286351
4-(3-ethylpentan-3-ylamino)-3,5-difluorobenzenecarbothioamide
CID 81286665

Frequently Asked Questions

What is the IUPAC name of 4-[2-[di(propan-2-yl)amino]ethylamino]-3,5-difluorobenzenecarbothioamide?
The IUPAC name of 4-[2-[di(propan-2-yl)amino]ethylamino]-3,5-difluorobenzenecarbothioamide (CID 81286900) is 4-[2-[di(propan-2-yl)amino]ethylamino]-3,5-difluorobenzenecarbothioamide.
What is the SMILES notation for 4-[2-[di(propan-2-yl)amino]ethylamino]-3,5-difluorobenzenecarbothioamide?
The canonical SMILES for 4-[2-[di(propan-2-yl)amino]ethylamino]-3,5-difluorobenzenecarbothioamide is CC(C)N(CCNc1c(F)cc(C(N)=S)cc1F)C(C)C.
What is the InChIKey of 4-[2-[di(propan-2-yl)amino]ethylamino]-3,5-difluorobenzenecarbothioamide?
The InChIKey is NUBUTWBYMSBELS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F2N3S/c1-9(2)20(10(3)4)6-5-19-14-12(16)7-11(15(18)21)8-13(14)17/h7-10,19H,5-6H2,1-4H3,(H2,18,21).
What are the key properties of 4-[2-[di(propan-2-yl)amino]ethylamino]-3,5-difluorobenzenecarbothioamide?
4-[2-[di(propan-2-yl)amino]ethylamino]-3,5-difluorobenzenecarbothioamide has a molecular weight of 315.43 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[di(propan-2-yl)amino]ethylamino]-3,5-difluorobenzenecarbothioamide is sourced from PubChem (CID 81286900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).