1-[(5-bromothiophen-2-yl)methyl]-1-methyl-3-[3-(1-methyltetrazol-5-yl)phenyl]urea

C15H15BrN6OS — CID 55698907

IUPAC1-[(5-bromothiophen-2-yl)methyl]-1-methyl-3-[3-(1-methyltetrazol-5-yl)phenyl]urea
SMILESCN(Cc1ccc(Br)s1)C(=O)Nc1cccc(-c2nnnn2C)c1
InChIInChI=1S/C15H15BrN6OS/c1-21(9-12-6-7-13(16)24-12)15(23)17-11-5-3-4-10(8-11)14-18-19-20-22(14)2/h3-8H,9H2,1-2H3,(H,17,23)
InChIKeyJJOZTJZVAJBRNT-UHFFFAOYSA-N
MW407.30 g/mol
LogP3.37
Rot. Bonds4

About 1-[(5-bromothiophen-2-yl)methyl]-1-methyl-3-[3-(1-methyltetrazol-5-yl)phenyl]urea

1-[(5-bromothiophen-2-yl)methyl]-1-methyl-3-[3-(1-methyltetrazol-5-yl)phenyl]urea (PubChem CID 55698907) has the molecular formula C15H15BrN6OS and a molecular weight of 407.30 g/mol. Its IUPAC name is 1-[(5-bromothiophen-2-yl)methyl]-1-methyl-3-[3-(1-methyltetrazol-5-yl)phenyl]urea.

Molecular Properties

Compound Name1-[(5-bromothiophen-2-yl)methyl]-1-methyl-3-[3-(1-methyltetrazol-5-yl)phenyl]urea
PubChem CID55698907
Molecular FormulaC15H15BrN6OS
Molecular Weight407.30 g/mol
Exact Mass406.02
IUPAC Name1-[(5-bromothiophen-2-yl)methyl]-1-methyl-3-[3-(1-methyltetrazol-5-yl)phenyl]urea
SMILESCN(Cc1ccc(Br)s1)C(=O)Nc1cccc(-c2nnnn2C)c1
InChIInChI=1S/C15H15BrN6OS/c1-21(9-12-6-7-13(16)24-12)15(23)17-11-5-3-4-10(8-11)14-18-19-20-22(14)2/h3-8H,9H2,1-2H3,(H,17,23)
InChIKeyJJOZTJZVAJBRNT-UHFFFAOYSA-N
XLogP3.37
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.30
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2-chlorophenyl)methyl]-1-methyl-3-[3-(1-methyltetrazol-5-yl)phenyl]urea
CID 55698785
2-bromo-N-[3-(1-methyltetrazol-5-yl)phenyl]benzamide
CID 17422742
3-amino-3-methyl-N-[3-(1-methyltetrazol-5-yl)phenyl]butanamide
CID 64684421
N-[3-(1-methyltetrazol-5-yl)phenyl]but-2-enamide
CID 112723851
N-[3-(1-methyltetrazol-5-yl)phenyl]-2-thiophen-3-ylacetamide
CID 30414133
(2R)-2-amino-N-[3-(1-methyltetrazol-5-yl)phenyl]propanamide
CID 54991442
N-[4-[[3-(1-methyltetrazol-5-yl)phenyl]carbamoylamino]phenyl]propanamide
CID 48783055
N-[(4,5-dibromothiophen-2-yl)methyl]-3-(1-methyltetrazol-5-yl)aniline
CID 102832323
4-amino-N-[3-(1-methyltetrazol-5-yl)phenyl]-1,2,5-oxadiazole-3-carboxamide
CID 62688500
2-[(2-methylpropan-2-yl)oxy]-N-[3-(1-methyltetrazol-5-yl)phenyl]acetamide
CID 115949897
(2S)-2-amino-N-[3-(1-methyltetrazol-5-yl)phenyl]hexanamide
CID 103831156
2-amino-N-[3-(1-methyltetrazol-5-yl)phenyl]hexanamide
CID 60853677

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-1-methyl-3-[3-(1-methyltetrazol-5-yl)phenyl]urea?
The IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-1-methyl-3-[3-(1-methyltetrazol-5-yl)phenyl]urea (CID 55698907) is 1-[(5-bromothiophen-2-yl)methyl]-1-methyl-3-[3-(1-methyltetrazol-5-yl)phenyl]urea.
What is the SMILES notation for 1-[(5-bromothiophen-2-yl)methyl]-1-methyl-3-[3-(1-methyltetrazol-5-yl)phenyl]urea?
The canonical SMILES for 1-[(5-bromothiophen-2-yl)methyl]-1-methyl-3-[3-(1-methyltetrazol-5-yl)phenyl]urea is CN(Cc1ccc(Br)s1)C(=O)Nc1cccc(-c2nnnn2C)c1.
What is the InChIKey of 1-[(5-bromothiophen-2-yl)methyl]-1-methyl-3-[3-(1-methyltetrazol-5-yl)phenyl]urea?
The InChIKey is JJOZTJZVAJBRNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN6OS/c1-21(9-12-6-7-13(16)24-12)15(23)17-11-5-3-4-10(8-11)14-18-19-20-22(14)2/h3-8H,9H2,1-2H3,(H,17,23).
What are the key properties of 1-[(5-bromothiophen-2-yl)methyl]-1-methyl-3-[3-(1-methyltetrazol-5-yl)phenyl]urea?
1-[(5-bromothiophen-2-yl)methyl]-1-methyl-3-[3-(1-methyltetrazol-5-yl)phenyl]urea has a molecular weight of 407.30 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophen-2-yl)methyl]-1-methyl-3-[3-(1-methyltetrazol-5-yl)phenyl]urea is sourced from PubChem (CID 55698907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).