1-(4-bromo-2-fluorophenyl)-3-[2-(N-ethyl-4-methylanilino)ethyl]thiourea

C18H21BrFN3S — CID 100753377

IUPAC1-(4-bromo-2-fluorophenyl)-3-[2-(N-ethyl-4-methylanilino)ethyl]thiourea
SMILESCCN(CCNC(=S)Nc1ccc(Br)cc1F)c1ccc(C)cc1
InChIInChI=1S/C18H21BrFN3S/c1-3-23(15-7-4-13(2)5-8-15)11-10-21-18(24)22-17-9-6-14(19)12-16(17)20/h4-9,12H,3,10-11H2,1-2H3,(H2,21,22,24)
InChIKeyHSOBOJRSRGYYPY-UHFFFAOYSA-N
MW410.36 g/mol
LogP4.71
Rot. Bonds6

About 1-(4-bromo-2-fluorophenyl)-3-[2-(N-ethyl-4-methylanilino)ethyl]thiourea

1-(4-bromo-2-fluorophenyl)-3-[2-(N-ethyl-4-methylanilino)ethyl]thiourea (PubChem CID 100753377) has the molecular formula C18H21BrFN3S and a molecular weight of 410.36 g/mol. Its IUPAC name is 1-(4-bromo-2-fluorophenyl)-3-[2-(N-ethyl-4-methylanilino)ethyl]thiourea.

Molecular Properties

Compound Name1-(4-bromo-2-fluorophenyl)-3-[2-(N-ethyl-4-methylanilino)ethyl]thiourea
PubChem CID100753377
Molecular FormulaC18H21BrFN3S
Molecular Weight410.36 g/mol
Exact Mass409.06
IUPAC Name1-(4-bromo-2-fluorophenyl)-3-[2-(N-ethyl-4-methylanilino)ethyl]thiourea
SMILESCCN(CCNC(=S)Nc1ccc(Br)cc1F)c1ccc(C)cc1
InChIInChI=1S/C18H21BrFN3S/c1-3-23(15-7-4-13(2)5-8-15)11-10-21-18(24)22-17-9-6-14(19)12-16(17)20/h4-9,12H,3,10-11H2,1-2H3,(H2,21,22,24)
InChIKeyHSOBOJRSRGYYPY-UHFFFAOYSA-N
XLogP4.71
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.36
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'thio_urea_B(9)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromo-2-fluorophenyl)-3-[2-(N-ethyl-3-methylanilino)ethyl]urea
CID 3339643
1-(4-bromo-2-fluorophenyl)-3-ethylthiourea
CID 8669013
1-(4-bromo-3-methylphenyl)-3-[2-(N-ethyl-4-methylanilino)ethyl]thiourea
CID 100753254
1-[4-(diethylamino)-2-methylphenyl]-3-(2-fluoro-4-methylphenyl)thiourea
CID 53364968
1-(4-bromophenyl)-3-[2-(N,4-dimethylanilino)ethyl]thiourea
CID 100753736
ethyl 3-[2-(N-ethyl-4-methylanilino)ethylcarbamothioylamino]-4-methylbenzoate
CID 100753438
1-[2-(N-ethyl-4-methylanilino)ethyl]-3-(4-propan-2-yloxyphenyl)thiourea
CID 100753484
1-(4-bromo-2-fluorophenyl)-3-[1-(4-methylphenyl)ethyl]thiourea
CID 133215276
1-(2-chlorophenyl)-3-[2-(N-ethyl-3-methylanilino)ethyl]thiourea
CID 3584245
1-(4-bromo-2-fluorophenyl)-3-[(1R)-1-(2,5-dimethylphenyl)ethyl]thiourea
CID 100670401
1-[2-(N-ethyl-4-methylanilino)ethyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
CID 100753326
1-(4-bromo-2-fluorophenyl)-3-butan-2-ylthiourea
CID 132783890

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-fluorophenyl)-3-[2-(N-ethyl-4-methylanilino)ethyl]thiourea?
The IUPAC name of 1-(4-bromo-2-fluorophenyl)-3-[2-(N-ethyl-4-methylanilino)ethyl]thiourea (CID 100753377) is 1-(4-bromo-2-fluorophenyl)-3-[2-(N-ethyl-4-methylanilino)ethyl]thiourea.
What is the SMILES notation for 1-(4-bromo-2-fluorophenyl)-3-[2-(N-ethyl-4-methylanilino)ethyl]thiourea?
The canonical SMILES for 1-(4-bromo-2-fluorophenyl)-3-[2-(N-ethyl-4-methylanilino)ethyl]thiourea is CCN(CCNC(=S)Nc1ccc(Br)cc1F)c1ccc(C)cc1.
What is the InChIKey of 1-(4-bromo-2-fluorophenyl)-3-[2-(N-ethyl-4-methylanilino)ethyl]thiourea?
The InChIKey is HSOBOJRSRGYYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrFN3S/c1-3-23(15-7-4-13(2)5-8-15)11-10-21-18(24)22-17-9-6-14(19)12-16(17)20/h4-9,12H,3,10-11H2,1-2H3,(H2,21,22,24).
What are the key properties of 1-(4-bromo-2-fluorophenyl)-3-[2-(N-ethyl-4-methylanilino)ethyl]thiourea?
1-(4-bromo-2-fluorophenyl)-3-[2-(N-ethyl-4-methylanilino)ethyl]thiourea has a molecular weight of 410.36 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-fluorophenyl)-3-[2-(N-ethyl-4-methylanilino)ethyl]thiourea is sourced from PubChem (CID 100753377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).