2-fluoro-4-[2-(3-methylphenoxy)ethylamino]benzenecarbothioamide

C16H17FN2OS — CID 115368176

IUPAC2-fluoro-4-[2-(3-methylphenoxy)ethylamino]benzenecarbothioamide
SMILESCc1cccc(OCCNc2ccc(C(N)=S)c(F)c2)c1
InChIInChI=1S/C16H17FN2OS/c1-11-3-2-4-13(9-11)20-8-7-19-12-5-6-14(16(18)21)15(17)10-12/h2-6,9-10,19H,7-8H2,1H3,(H2,18,21)
InChIKeySRWIFWGNTQSSET-UHFFFAOYSA-N
MW304.39 g/mol
LogP3.26
Rot. Bonds6

About 2-fluoro-4-[2-(3-methylphenoxy)ethylamino]benzenecarbothioamide

2-fluoro-4-[2-(3-methylphenoxy)ethylamino]benzenecarbothioamide (PubChem CID 115368176) has the molecular formula C16H17FN2OS and a molecular weight of 304.39 g/mol. Its IUPAC name is 2-fluoro-4-[2-(3-methylphenoxy)ethylamino]benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-4-[2-(3-methylphenoxy)ethylamino]benzenecarbothioamide
PubChem CID115368176
Molecular FormulaC16H17FN2OS
Molecular Weight304.39 g/mol
Exact Mass304.10
IUPAC Name2-fluoro-4-[2-(3-methylphenoxy)ethylamino]benzenecarbothioamide
SMILESCc1cccc(OCCNc2ccc(C(N)=S)c(F)c2)c1
InChIInChI=1S/C16H17FN2OS/c1-11-3-2-4-13(9-11)20-8-7-19-12-5-6-14(16(18)21)15(17)10-12/h2-6,9-10,19H,7-8H2,1H3,(H2,18,21)
InChIKeySRWIFWGNTQSSET-UHFFFAOYSA-N
XLogP3.26
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-methyl-4-N-[2-(3-methylphenoxy)ethyl]benzene-1,4-diamine
CID 55012527
3-[2-(3-methylphenoxy)ethylamino]pyrazine-2-carbothioamide
CID 62683112
N-[2-(3-methylphenoxy)ethyl]aniline
CID 54796212
5-fluoro-3-N-[2-(3-methylphenoxy)ethyl]benzene-1,3-diamine
CID 55012619
4-(2-cyclopentyloxyethylamino)-2-fluorobenzenecarbothioamide
CID 115368354
3-[2-(3-methylphenoxy)ethylamino]benzoic acid
CID 82096040
N-[2-(3-methylphenoxy)ethyl]-3-propan-2-yloxyaniline
CID 54802915
3-(3-methylphenoxy)propanethioamide
CID 7745599
3,4-dimethyl-N-[4-(3-methylphenoxy)butyl]aniline
CID 82095952
5-fluoro-N-[2-(3-methylphenoxy)ethyl]pyrimidin-2-amine
CID 113286019
3,4-difluoro-N-[2-(4-methylphenoxy)ethyl]aniline
CID 82096625
2-N-[2-(3-methylphenoxy)ethyl]pyridine-2,5-diamine
CID 55012620

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[2-(3-methylphenoxy)ethylamino]benzenecarbothioamide?
The IUPAC name of 2-fluoro-4-[2-(3-methylphenoxy)ethylamino]benzenecarbothioamide (CID 115368176) is 2-fluoro-4-[2-(3-methylphenoxy)ethylamino]benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-4-[2-(3-methylphenoxy)ethylamino]benzenecarbothioamide?
The canonical SMILES for 2-fluoro-4-[2-(3-methylphenoxy)ethylamino]benzenecarbothioamide is Cc1cccc(OCCNc2ccc(C(N)=S)c(F)c2)c1.
What is the InChIKey of 2-fluoro-4-[2-(3-methylphenoxy)ethylamino]benzenecarbothioamide?
The InChIKey is SRWIFWGNTQSSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2OS/c1-11-3-2-4-13(9-11)20-8-7-19-12-5-6-14(16(18)21)15(17)10-12/h2-6,9-10,19H,7-8H2,1H3,(H2,18,21).
What are the key properties of 2-fluoro-4-[2-(3-methylphenoxy)ethylamino]benzenecarbothioamide?
2-fluoro-4-[2-(3-methylphenoxy)ethylamino]benzenecarbothioamide has a molecular weight of 304.39 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[2-(3-methylphenoxy)ethylamino]benzenecarbothioamide is sourced from PubChem (CID 115368176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).