1-[(4-bromothiophen-2-yl)methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylurea

C12H16BrN5OS — CID 47253188

IUPAC1-[(4-bromothiophen-2-yl)methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylurea
SMILESCCn1cnnc1CNC(=O)N(C)Cc1cc(Br)cs1
InChIInChI=1S/C12H16BrN5OS/c1-3-18-8-15-16-11(18)5-14-12(19)17(2)6-10-4-9(13)7-20-10/h4,7-8H,3,5-6H2,1-2H3,(H,14,19)
InChIKeyQCYMGNYRYSRBPQ-UHFFFAOYSA-N
MW358.27 g/mol
LogP2.46
Rot. Bonds5

About 1-[(4-bromothiophen-2-yl)methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylurea

1-[(4-bromothiophen-2-yl)methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylurea (PubChem CID 47253188) has the molecular formula C12H16BrN5OS and a molecular weight of 358.27 g/mol. Its IUPAC name is 1-[(4-bromothiophen-2-yl)methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylurea.

Molecular Properties

Compound Name1-[(4-bromothiophen-2-yl)methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylurea
PubChem CID47253188
Molecular FormulaC12H16BrN5OS
Molecular Weight358.27 g/mol
Exact Mass357.03
IUPAC Name1-[(4-bromothiophen-2-yl)methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylurea
SMILESCCn1cnnc1CNC(=O)N(C)Cc1cc(Br)cs1
InChIInChI=1S/C12H16BrN5OS/c1-3-18-8-15-16-11(18)5-14-12(19)17(2)6-10-4-9(13)7-20-10/h4,7-8H,3,5-6H2,1-2H3,(H,14,19)
InChIKeyQCYMGNYRYSRBPQ-UHFFFAOYSA-N
XLogP2.46
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.27
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylurea?
The IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylurea (CID 47253188) is 1-[(4-bromothiophen-2-yl)methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylurea.
What is the SMILES notation for 1-[(4-bromothiophen-2-yl)methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylurea?
The canonical SMILES for 1-[(4-bromothiophen-2-yl)methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylurea is CCn1cnnc1CNC(=O)N(C)Cc1cc(Br)cs1.
What is the InChIKey of 1-[(4-bromothiophen-2-yl)methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylurea?
The InChIKey is QCYMGNYRYSRBPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN5OS/c1-3-18-8-15-16-11(18)5-14-12(19)17(2)6-10-4-9(13)7-20-10/h4,7-8H,3,5-6H2,1-2H3,(H,14,19).
What are the key properties of 1-[(4-bromothiophen-2-yl)methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylurea?
1-[(4-bromothiophen-2-yl)methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylurea has a molecular weight of 358.27 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromothiophen-2-yl)methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylurea is sourced from PubChem (CID 47253188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).