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

C14H12F2N6OS — CID 18566100

IUPAC1-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-3-(thiophen-2-ylmethyl)urea
SMILESO=C(NCc1cccs1)NCc1nnnn1-c1ccc(F)c(F)c1
InChIInChI=1S/C14H12F2N6OS/c15-11-4-3-9(6-12(11)16)22-13(19-20-21-22)8-18-14(23)17-7-10-2-1-5-24-10/h1-6H,7-8H2,(H2,17,18,23)
InChIKeyWBTUFNDLSBITDD-UHFFFAOYSA-N
MW350.35 g/mol
LogP2.00
Rot. Bonds5

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

1-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-3-(thiophen-2-ylmethyl)urea (PubChem CID 18566100) has the molecular formula C14H12F2N6OS and a molecular weight of 350.35 g/mol. Its IUPAC name is 1-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-3-(thiophen-2-ylmethyl)urea.

Molecular Properties

Compound Name1-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-3-(thiophen-2-ylmethyl)urea
PubChem CID18566100
Molecular FormulaC14H12F2N6OS
Molecular Weight350.35 g/mol
Exact Mass350.08
IUPAC Name1-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-3-(thiophen-2-ylmethyl)urea
SMILESO=C(NCc1cccs1)NCc1nnnn1-c1ccc(F)c(F)c1
InChIInChI=1S/C14H12F2N6OS/c15-11-4-3-9(6-12(11)16)22-13(19-20-21-22)8-18-14(23)17-7-10-2-1-5-24-10/h1-6H,7-8H2,(H2,17,18,23)
InChIKeyWBTUFNDLSBITDD-UHFFFAOYSA-N
XLogP2.00
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.35
LogP ≤ 52.00
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-ylmethyl)urea?
The IUPAC name of 1-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-3-(thiophen-2-ylmethyl)urea (CID 18566100) is 1-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-3-(thiophen-2-ylmethyl)urea.
What is the SMILES notation for 1-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-3-(thiophen-2-ylmethyl)urea?
The canonical SMILES for 1-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-3-(thiophen-2-ylmethyl)urea is O=C(NCc1cccs1)NCc1nnnn1-c1ccc(F)c(F)c1.
What is the InChIKey of 1-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-3-(thiophen-2-ylmethyl)urea?
The InChIKey is WBTUFNDLSBITDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N6OS/c15-11-4-3-9(6-12(11)16)22-13(19-20-21-22)8-18-14(23)17-7-10-2-1-5-24-10/h1-6H,7-8H2,(H2,17,18,23).
What are the key properties of 1-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-3-(thiophen-2-ylmethyl)urea?
1-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-3-(thiophen-2-ylmethyl)urea has a molecular weight of 350.35 g/mol, XLogP of 2.00, 5 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-ylmethyl)urea is sourced from PubChem (CID 18566100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).