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

C19H24BrN3S — CID 100753254

IUPAC1-(4-bromo-3-methylphenyl)-3-[2-(N-ethyl-4-methylanilino)ethyl]thiourea
SMILESCCN(CCNC(=S)Nc1ccc(Br)c(C)c1)c1ccc(C)cc1
InChIInChI=1S/C19H24BrN3S/c1-4-23(17-8-5-14(2)6-9-17)12-11-21-19(24)22-16-7-10-18(20)15(3)13-16/h5-10,13H,4,11-12H2,1-3H3,(H2,21,22,24)
InChIKeyAHHQOATYIIHQER-UHFFFAOYSA-N
MW406.39 g/mol
LogP4.88
Rot. Bonds6

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

1-(4-bromo-3-methylphenyl)-3-[2-(N-ethyl-4-methylanilino)ethyl]thiourea (PubChem CID 100753254) has the molecular formula C19H24BrN3S and a molecular weight of 406.39 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)-3-[2-(N-ethyl-4-methylanilino)ethyl]thiourea.

Molecular Properties

Compound Name1-(4-bromo-3-methylphenyl)-3-[2-(N-ethyl-4-methylanilino)ethyl]thiourea
PubChem CID100753254
Molecular FormulaC19H24BrN3S
Molecular Weight406.39 g/mol
Exact Mass405.09
IUPAC Name1-(4-bromo-3-methylphenyl)-3-[2-(N-ethyl-4-methylanilino)ethyl]thiourea
SMILESCCN(CCNC(=S)Nc1ccc(Br)c(C)c1)c1ccc(C)cc1
InChIInChI=1S/C19H24BrN3S/c1-4-23(17-8-5-14(2)6-9-17)12-11-21-19(24)22-16-7-10-18(20)15(3)13-16/h5-10,13H,4,11-12H2,1-3H3,(H2,21,22,24)
InChIKeyAHHQOATYIIHQER-UHFFFAOYSA-N
XLogP4.88
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 54.88
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-[2-(N-ethyl-4-methylanilino)ethyl]-3-(4-propan-2-yloxyphenyl)thiourea
CID 100753484
1-(4-bromo-2-fluorophenyl)-3-[2-(N-ethyl-4-methylanilino)ethyl]thiourea
CID 100753377
1-(4-bromo-3-chlorophenyl)-3-[2-(N,4-dimethylanilino)ethyl]thiourea
CID 100753935
1-[2-(N-ethyl-4-methylanilino)ethyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
CID 100753326
1-(1,3-benzodioxol-5-yl)-3-[3-(N-ethyl-4-methylanilino)propyl]thiourea
CID 100738315
1-(4-bromophenyl)-3-[2-(N,4-dimethylanilino)ethyl]thiourea
CID 100753736
1-[4-(diethylamino)phenyl]-3-propylthiourea
CID 7942260
ethyl 3-[2-(N-ethyl-4-methylanilino)ethylcarbamothioylamino]-4-methylbenzoate
CID 100753438
1-(3,5-dimethylphenyl)-3-[4-[ethyl(2-hydroxyethyl)amino]phenyl]thiourea
CID 23880334
1-(4-bromo-3-methylphenyl)-3-[3-(3-methylphenyl)propyl]thiourea
CID 100613394
1-(4-bromo-3-methylphenyl)-3-[(1R)-1-(4-methylphenyl)propyl]thiourea
CID 100650374
ethyl 4-[(4-bromo-3-methylphenyl)carbamothioylamino]butanoate
CID 3684881

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylphenyl)-3-[2-(N-ethyl-4-methylanilino)ethyl]thiourea?
The IUPAC name of 1-(4-bromo-3-methylphenyl)-3-[2-(N-ethyl-4-methylanilino)ethyl]thiourea (CID 100753254) is 1-(4-bromo-3-methylphenyl)-3-[2-(N-ethyl-4-methylanilino)ethyl]thiourea.
What is the SMILES notation for 1-(4-bromo-3-methylphenyl)-3-[2-(N-ethyl-4-methylanilino)ethyl]thiourea?
The canonical SMILES for 1-(4-bromo-3-methylphenyl)-3-[2-(N-ethyl-4-methylanilino)ethyl]thiourea is CCN(CCNC(=S)Nc1ccc(Br)c(C)c1)c1ccc(C)cc1.
What is the InChIKey of 1-(4-bromo-3-methylphenyl)-3-[2-(N-ethyl-4-methylanilino)ethyl]thiourea?
The InChIKey is AHHQOATYIIHQER-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrN3S/c1-4-23(17-8-5-14(2)6-9-17)12-11-21-19(24)22-16-7-10-18(20)15(3)13-16/h5-10,13H,4,11-12H2,1-3H3,(H2,21,22,24).
What are the key properties of 1-(4-bromo-3-methylphenyl)-3-[2-(N-ethyl-4-methylanilino)ethyl]thiourea?
1-(4-bromo-3-methylphenyl)-3-[2-(N-ethyl-4-methylanilino)ethyl]thiourea has a molecular weight of 406.39 g/mol, XLogP of 4.88, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methylphenyl)-3-[2-(N-ethyl-4-methylanilino)ethyl]thiourea is sourced from PubChem (CID 100753254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).