1-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-3-thiophen-2-ylurea

C13H10F2N6OS — CID 18566088

IUPAC1-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-3-thiophen-2-ylurea
SMILESO=C(NCc1nnnn1-c1ccc(F)c(F)c1)Nc1cccs1
InChIInChI=1S/C13H10F2N6OS/c14-9-4-3-8(6-10(9)15)21-11(18-19-20-21)7-16-13(22)17-12-2-1-5-23-12/h1-6H,7H2,(H2,16,17,22)
InChIKeyLUZYWOLTABZEOB-UHFFFAOYSA-N
MW336.33 g/mol
LogP2.32
Rot. Bonds4

About 1-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-3-thiophen-2-ylurea

1-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-3-thiophen-2-ylurea (PubChem CID 18566088) has the molecular formula C13H10F2N6OS and a molecular weight of 336.33 g/mol. Its IUPAC name is 1-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-3-thiophen-2-ylurea.

Molecular Properties

Compound Name1-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-3-thiophen-2-ylurea
PubChem CID18566088
Molecular FormulaC13H10F2N6OS
Molecular Weight336.33 g/mol
Exact Mass336.06
IUPAC Name1-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-3-thiophen-2-ylurea
SMILESO=C(NCc1nnnn1-c1ccc(F)c(F)c1)Nc1cccs1
InChIInChI=1S/C13H10F2N6OS/c14-9-4-3-8(6-10(9)15)21-11(18-19-20-21)7-16-13(22)17-12-2-1-5-23-12/h1-6H,7H2,(H2,16,17,22)
InChIKeyLUZYWOLTABZEOB-UHFFFAOYSA-N
XLogP2.32
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.33
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-3-thiophen-2-ylurea?
The IUPAC name of 1-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-3-thiophen-2-ylurea (CID 18566088) is 1-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-3-thiophen-2-ylurea.
What is the SMILES notation for 1-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-3-thiophen-2-ylurea?
The canonical SMILES for 1-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-3-thiophen-2-ylurea is O=C(NCc1nnnn1-c1ccc(F)c(F)c1)Nc1cccs1.
What is the InChIKey of 1-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-3-thiophen-2-ylurea?
The InChIKey is LUZYWOLTABZEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F2N6OS/c14-9-4-3-8(6-10(9)15)21-11(18-19-20-21)7-16-13(22)17-12-2-1-5-23-12/h1-6H,7H2,(H2,16,17,22).
What are the key properties of 1-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-3-thiophen-2-ylurea?
1-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-3-thiophen-2-ylurea has a molecular weight of 336.33 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-3-thiophen-2-ylurea is sourced from PubChem (CID 18566088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).