1-(4-bromophenyl)-3-[4-methyl-3-[(4-pyridin-3-yl-2,3-dihydro-1,3-thiazol-2-yl)amino]phenyl]urea

C22H20BrN5OS — CID 142964729

IUPAC1-(4-bromophenyl)-3-[4-methyl-3-[(4-pyridin-3-yl-2,3-dihydro-1,3-thiazol-2-yl)amino]phenyl]urea
SMILESCc1ccc(NC(=O)Nc2ccc(Br)cc2)cc1NC1NC(c2cccnc2)=CS1
InChIInChI=1S/C22H20BrN5OS/c1-14-4-7-18(26-21(29)25-17-8-5-16(23)6-9-17)11-19(14)27-22-28-20(13-30-22)15-3-2-10-24-12-15/h2-13,22,27-28H,1H3,(H2,25,26,29)
InChIKeyKZCKKEDSISAAIY-UHFFFAOYSA-N
MW482.41 g/mol
LogP5.83
Rot. Bonds5

About 1-(4-bromophenyl)-3-[4-methyl-3-[(4-pyridin-3-yl-2,3-dihydro-1,3-thiazol-2-yl)amino]phenyl]urea

1-(4-bromophenyl)-3-[4-methyl-3-[(4-pyridin-3-yl-2,3-dihydro-1,3-thiazol-2-yl)amino]phenyl]urea (PubChem CID 142964729) has the molecular formula C22H20BrN5OS and a molecular weight of 482.41 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[4-methyl-3-[(4-pyridin-3-yl-2,3-dihydro-1,3-thiazol-2-yl)amino]phenyl]urea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[4-methyl-3-[(4-pyridin-3-yl-2,3-dihydro-1,3-thiazol-2-yl)amino]phenyl]urea
PubChem CID142964729
Molecular FormulaC22H20BrN5OS
Molecular Weight482.41 g/mol
Exact Mass481.06
IUPAC Name1-(4-bromophenyl)-3-[4-methyl-3-[(4-pyridin-3-yl-2,3-dihydro-1,3-thiazol-2-yl)amino]phenyl]urea
SMILESCc1ccc(NC(=O)Nc2ccc(Br)cc2)cc1NC1NC(c2cccnc2)=CS1
InChIInChI=1S/C22H20BrN5OS/c1-14-4-7-18(26-21(29)25-17-8-5-16(23)6-9-17)11-19(14)27-22-28-20(13-30-22)15-3-2-10-24-12-15/h2-13,22,27-28H,1H3,(H2,25,26,29)
InChIKeyKZCKKEDSISAAIY-UHFFFAOYSA-N
XLogP5.83
TPSA78.08 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.41
LogP ≤ 55.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-[4-methyl-3-[(4-pyridin-3-yl-2,3-dihydro-1,3-thiazol-2-yl)amino]phenyl]urea?
The IUPAC name of 1-(4-bromophenyl)-3-[4-methyl-3-[(4-pyridin-3-yl-2,3-dihydro-1,3-thiazol-2-yl)amino]phenyl]urea (CID 142964729) is 1-(4-bromophenyl)-3-[4-methyl-3-[(4-pyridin-3-yl-2,3-dihydro-1,3-thiazol-2-yl)amino]phenyl]urea.
What is the SMILES notation for 1-(4-bromophenyl)-3-[4-methyl-3-[(4-pyridin-3-yl-2,3-dihydro-1,3-thiazol-2-yl)amino]phenyl]urea?
The canonical SMILES for 1-(4-bromophenyl)-3-[4-methyl-3-[(4-pyridin-3-yl-2,3-dihydro-1,3-thiazol-2-yl)amino]phenyl]urea is Cc1ccc(NC(=O)Nc2ccc(Br)cc2)cc1NC1NC(c2cccnc2)=CS1.
What is the InChIKey of 1-(4-bromophenyl)-3-[4-methyl-3-[(4-pyridin-3-yl-2,3-dihydro-1,3-thiazol-2-yl)amino]phenyl]urea?
The InChIKey is KZCKKEDSISAAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN5OS/c1-14-4-7-18(26-21(29)25-17-8-5-16(23)6-9-17)11-19(14)27-22-28-20(13-30-22)15-3-2-10-24-12-15/h2-13,22,27-28H,1H3,(H2,25,26,29).
What are the key properties of 1-(4-bromophenyl)-3-[4-methyl-3-[(4-pyridin-3-yl-2,3-dihydro-1,3-thiazol-2-yl)amino]phenyl]urea?
1-(4-bromophenyl)-3-[4-methyl-3-[(4-pyridin-3-yl-2,3-dihydro-1,3-thiazol-2-yl)amino]phenyl]urea has a molecular weight of 482.41 g/mol, XLogP of 5.83, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-[4-methyl-3-[(4-pyridin-3-yl-2,3-dihydro-1,3-thiazol-2-yl)amino]phenyl]urea is sourced from PubChem (CID 142964729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).