1-[(4-bromophenyl)methyl]-3-[2-(1,3-thiazol-2-yl)-3H-benzimidazol-5-yl]urea

C18H14BrN5OS — CID 91612201

IUPAC1-[(4-bromophenyl)methyl]-3-[2-(1,3-thiazol-2-yl)-3H-benzimidazol-5-yl]urea
SMILESO=C(NCc1ccc(Br)cc1)Nc1ccc2nc(-c3nccs3)[nH]c2c1
InChIInChI=1S/C18H14BrN5OS/c19-12-3-1-11(2-4-12)10-21-18(25)22-13-5-6-14-15(9-13)24-16(23-14)17-20-7-8-26-17/h1-9H,10H2,(H,23,24)(H2,21,22,25)
InChIKeyWFGOBDBZEKTQDC-UHFFFAOYSA-N
MW428.32 g/mol
LogP4.77
Rot. Bonds4

About 1-[(4-bromophenyl)methyl]-3-[2-(1,3-thiazol-2-yl)-3H-benzimidazol-5-yl]urea

1-[(4-bromophenyl)methyl]-3-[2-(1,3-thiazol-2-yl)-3H-benzimidazol-5-yl]urea (PubChem CID 91612201) has the molecular formula C18H14BrN5OS and a molecular weight of 428.32 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-3-[2-(1,3-thiazol-2-yl)-3H-benzimidazol-5-yl]urea.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-3-[2-(1,3-thiazol-2-yl)-3H-benzimidazol-5-yl]urea
PubChem CID91612201
Molecular FormulaC18H14BrN5OS
Molecular Weight428.32 g/mol
Exact Mass427.01
IUPAC Name1-[(4-bromophenyl)methyl]-3-[2-(1,3-thiazol-2-yl)-3H-benzimidazol-5-yl]urea
SMILESO=C(NCc1ccc(Br)cc1)Nc1ccc2nc(-c3nccs3)[nH]c2c1
InChIInChI=1S/C18H14BrN5OS/c19-12-3-1-11(2-4-12)10-21-18(25)22-13-5-6-14-15(9-13)24-16(23-14)17-20-7-8-26-17/h1-9H,10H2,(H,23,24)(H2,21,22,25)
InChIKeyWFGOBDBZEKTQDC-UHFFFAOYSA-N
XLogP4.77
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.32
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-3-[2-(1,3-thiazol-2-yl)-3H-benzimidazol-5-yl]urea?
The IUPAC name of 1-[(4-bromophenyl)methyl]-3-[2-(1,3-thiazol-2-yl)-3H-benzimidazol-5-yl]urea (CID 91612201) is 1-[(4-bromophenyl)methyl]-3-[2-(1,3-thiazol-2-yl)-3H-benzimidazol-5-yl]urea.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-3-[2-(1,3-thiazol-2-yl)-3H-benzimidazol-5-yl]urea?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-3-[2-(1,3-thiazol-2-yl)-3H-benzimidazol-5-yl]urea is O=C(NCc1ccc(Br)cc1)Nc1ccc2nc(-c3nccs3)[nH]c2c1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-3-[2-(1,3-thiazol-2-yl)-3H-benzimidazol-5-yl]urea?
The InChIKey is WFGOBDBZEKTQDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrN5OS/c19-12-3-1-11(2-4-12)10-21-18(25)22-13-5-6-14-15(9-13)24-16(23-14)17-20-7-8-26-17/h1-9H,10H2,(H,23,24)(H2,21,22,25).
What are the key properties of 1-[(4-bromophenyl)methyl]-3-[2-(1,3-thiazol-2-yl)-3H-benzimidazol-5-yl]urea?
1-[(4-bromophenyl)methyl]-3-[2-(1,3-thiazol-2-yl)-3H-benzimidazol-5-yl]urea has a molecular weight of 428.32 g/mol, XLogP of 4.77, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-3-[2-(1,3-thiazol-2-yl)-3H-benzimidazol-5-yl]urea is sourced from PubChem (CID 91612201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).