4-[1-(4-fluorophenyl)ethylamino]-2-methylbenzenecarbothioamide

C16H17FN2S — CID 81275926

IUPAC4-[1-(4-fluorophenyl)ethylamino]-2-methylbenzenecarbothioamide
SMILESCc1cc(NC(C)c2ccc(F)cc2)ccc1C(N)=S
InChIInChI=1S/C16H17FN2S/c1-10-9-14(7-8-15(10)16(18)20)19-11(2)12-3-5-13(17)6-4-12/h3-9,11,19H,1-2H3,(H2,18,20)
InChIKeyXRIIIJBTTHLDLY-UHFFFAOYSA-N
MW288.39 g/mol
LogP3.94
Rot. Bonds4

About 4-[1-(4-fluorophenyl)ethylamino]-2-methylbenzenecarbothioamide

4-[1-(4-fluorophenyl)ethylamino]-2-methylbenzenecarbothioamide (PubChem CID 81275926) has the molecular formula C16H17FN2S and a molecular weight of 288.39 g/mol. Its IUPAC name is 4-[1-(4-fluorophenyl)ethylamino]-2-methylbenzenecarbothioamide.

Molecular Properties

Compound Name4-[1-(4-fluorophenyl)ethylamino]-2-methylbenzenecarbothioamide
PubChem CID81275926
Molecular FormulaC16H17FN2S
Molecular Weight288.39 g/mol
Exact Mass288.11
IUPAC Name4-[1-(4-fluorophenyl)ethylamino]-2-methylbenzenecarbothioamide
SMILESCc1cc(NC(C)c2ccc(F)cc2)ccc1C(N)=S
InChIInChI=1S/C16H17FN2S/c1-10-9-14(7-8-15(10)16(18)20)19-11(2)12-3-5-13(17)6-4-12/h3-9,11,19H,1-2H3,(H2,18,20)
InChIKeyXRIIIJBTTHLDLY-UHFFFAOYSA-N
XLogP3.94
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-[1-(4-fluorophenyl)ethyl]-3-methylaniline
CID 43080628
4-(1-cyclopropylethylamino)-2-methylbenzenecarbothioamide
CID 81276460
2-methyl-4-(pentan-3-ylamino)benzenecarbothioamide
CID 81279004
2-methyl-4-(1-pyridin-2-ylethylamino)benzenecarbothioamide
CID 81275979
2-methyl-4-(5-methylhexan-2-ylamino)benzenecarbothioamide
CID 81277688
4-[1-(2,4-dichlorophenyl)ethylamino]-2-methylbenzenecarbothioamide
CID 81267977
4-[1-(4-bromophenyl)ethylamino]-2-chlorobenzenecarbothioamide
CID 62948297
2-methyl-4-(methylamino)benzenecarbothioamide
CID 81279250
N-[1-(4-fluorophenyl)ethyl]-4-methylaniline
CID 43179245
2-methyl-4-[1-(4-methylphenyl)ethylamino]benzoic acid
CID 81281867
4-(hexan-2-ylamino)-2-methylbenzenecarbothioamide
CID 81276365
4-[2-[di(propan-2-yl)amino]ethylamino]-2-methylbenzenecarbothioamide
CID 81278583

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-fluorophenyl)ethylamino]-2-methylbenzenecarbothioamide?
The IUPAC name of 4-[1-(4-fluorophenyl)ethylamino]-2-methylbenzenecarbothioamide (CID 81275926) is 4-[1-(4-fluorophenyl)ethylamino]-2-methylbenzenecarbothioamide.
What is the SMILES notation for 4-[1-(4-fluorophenyl)ethylamino]-2-methylbenzenecarbothioamide?
The canonical SMILES for 4-[1-(4-fluorophenyl)ethylamino]-2-methylbenzenecarbothioamide is Cc1cc(NC(C)c2ccc(F)cc2)ccc1C(N)=S.
What is the InChIKey of 4-[1-(4-fluorophenyl)ethylamino]-2-methylbenzenecarbothioamide?
The InChIKey is XRIIIJBTTHLDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2S/c1-10-9-14(7-8-15(10)16(18)20)19-11(2)12-3-5-13(17)6-4-12/h3-9,11,19H,1-2H3,(H2,18,20).
What are the key properties of 4-[1-(4-fluorophenyl)ethylamino]-2-methylbenzenecarbothioamide?
4-[1-(4-fluorophenyl)ethylamino]-2-methylbenzenecarbothioamide has a molecular weight of 288.39 g/mol, XLogP of 3.94, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-fluorophenyl)ethylamino]-2-methylbenzenecarbothioamide is sourced from PubChem (CID 81275926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).