2-fluoro-4-(octan-2-ylamino)benzenecarbothioamide

C15H23FN2S — CID 115368067

IUPAC2-fluoro-4-(octan-2-ylamino)benzenecarbothioamide
SMILESCCCCCCC(C)Nc1ccc(C(N)=S)c(F)c1
InChIInChI=1S/C15H23FN2S/c1-3-4-5-6-7-11(2)18-12-8-9-13(15(17)19)14(16)10-12/h8-11,18H,3-7H2,1-2H3,(H2,17,19)
InChIKeyHKXNFGHWELRWPX-UHFFFAOYSA-N
MW282.43 g/mol
LogP4.23
Rot. Bonds8

About 2-fluoro-4-(octan-2-ylamino)benzenecarbothioamide

2-fluoro-4-(octan-2-ylamino)benzenecarbothioamide (PubChem CID 115368067) has the molecular formula C15H23FN2S and a molecular weight of 282.43 g/mol. Its IUPAC name is 2-fluoro-4-(octan-2-ylamino)benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-4-(octan-2-ylamino)benzenecarbothioamide
PubChem CID115368067
Molecular FormulaC15H23FN2S
Molecular Weight282.43 g/mol
Exact Mass282.16
IUPAC Name2-fluoro-4-(octan-2-ylamino)benzenecarbothioamide
SMILESCCCCCCC(C)Nc1ccc(C(N)=S)c(F)c1
InChIInChI=1S/C15H23FN2S/c1-3-4-5-6-7-11(2)18-12-8-9-13(15(17)19)14(16)10-12/h8-11,18H,3-7H2,1-2H3,(H2,17,19)
InChIKeyHKXNFGHWELRWPX-UHFFFAOYSA-N
XLogP4.23
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(butan-2-ylamino)-2-fluorobenzenecarbothioamide
CID 115367722
2-fluoro-4-(hexadecan-2-ylamino)benzoic acid
CID 20536551
4-(hexan-2-ylamino)-2-methylbenzenecarbothioamide
CID 81276365
2-fluoro-4-(hexan-3-ylamino)benzenecarbothioamide
CID 113295888
2-fluoro-4-(1-methoxypropan-2-ylamino)benzenecarbothioamide
CID 115367760
2-fluoro-4-[4-(furan-2-yl)butan-2-ylamino]benzenecarbothioamide
CID 115368107
3,5-difluoro-4-(octan-2-ylamino)benzenecarbothioamide
CID 81285443
3-chloro-4-fluoro-N-octan-2-ylaniline
CID 43130117
2-chloro-5-(heptan-2-ylamino)benzamide
CID 43713383
1-N,4-N-bis[(2R)-nonan-2-yl]benzene-1,4-diamine
CID 98160565
N-[2-fluoro-5-(nonan-2-ylamino)phenyl]acetamide
CID 60927482
2-(heptan-2-ylamino)-5-methylbenzenecarbothioamide
CID 114017059

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(octan-2-ylamino)benzenecarbothioamide?
The IUPAC name of 2-fluoro-4-(octan-2-ylamino)benzenecarbothioamide (CID 115368067) is 2-fluoro-4-(octan-2-ylamino)benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-4-(octan-2-ylamino)benzenecarbothioamide?
The canonical SMILES for 2-fluoro-4-(octan-2-ylamino)benzenecarbothioamide is CCCCCCC(C)Nc1ccc(C(N)=S)c(F)c1.
What is the InChIKey of 2-fluoro-4-(octan-2-ylamino)benzenecarbothioamide?
The InChIKey is HKXNFGHWELRWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23FN2S/c1-3-4-5-6-7-11(2)18-12-8-9-13(15(17)19)14(16)10-12/h8-11,18H,3-7H2,1-2H3,(H2,17,19).
What are the key properties of 2-fluoro-4-(octan-2-ylamino)benzenecarbothioamide?
2-fluoro-4-(octan-2-ylamino)benzenecarbothioamide has a molecular weight of 282.43 g/mol, XLogP of 4.23, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(octan-2-ylamino)benzenecarbothioamide is sourced from PubChem (CID 115368067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).