N,N-diethyl-3-[1-(2-hydroxyphenyl)tetrazol-5-yl]propanethioamide

C14H19N5OS — CID 54360450

IUPACN,N-diethyl-3-[1-(2-hydroxyphenyl)tetrazol-5-yl]propanethioamide
SMILESCCN(CC)C(=S)CCc1nnnn1-c1ccccc1O
InChIInChI=1S/C14H19N5OS/c1-3-18(4-2)14(21)10-9-13-15-16-17-19(13)11-7-5-6-8-12(11)20/h5-8,20H,3-4,9-10H2,1-2H3
InChIKeyUMCSVDHUZBTCKA-UHFFFAOYSA-N
MW305.41 g/mol
LogP1.97
Rot. Bonds6

About N,N-diethyl-3-[1-(2-hydroxyphenyl)tetrazol-5-yl]propanethioamide

N,N-diethyl-3-[1-(2-hydroxyphenyl)tetrazol-5-yl]propanethioamide (PubChem CID 54360450) has the molecular formula C14H19N5OS and a molecular weight of 305.41 g/mol. Its IUPAC name is N,N-diethyl-3-[1-(2-hydroxyphenyl)tetrazol-5-yl]propanethioamide.

Molecular Properties

Compound NameN,N-diethyl-3-[1-(2-hydroxyphenyl)tetrazol-5-yl]propanethioamide
PubChem CID54360450
Molecular FormulaC14H19N5OS
Molecular Weight305.41 g/mol
Exact Mass305.13
IUPAC NameN,N-diethyl-3-[1-(2-hydroxyphenyl)tetrazol-5-yl]propanethioamide
SMILESCCN(CC)C(=S)CCc1nnnn1-c1ccccc1O
InChIInChI=1S/C14H19N5OS/c1-3-18(4-2)14(21)10-9-13-15-16-17-19(13)11-7-5-6-8-12(11)20/h5-8,20H,3-4,9-10H2,1-2H3
InChIKeyUMCSVDHUZBTCKA-UHFFFAOYSA-N
XLogP1.97
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.41
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-[1-(2-hydroxyphenyl)tetrazol-5-yl]propanethioamide?
The IUPAC name of N,N-diethyl-3-[1-(2-hydroxyphenyl)tetrazol-5-yl]propanethioamide (CID 54360450) is N,N-diethyl-3-[1-(2-hydroxyphenyl)tetrazol-5-yl]propanethioamide.
What is the SMILES notation for N,N-diethyl-3-[1-(2-hydroxyphenyl)tetrazol-5-yl]propanethioamide?
The canonical SMILES for N,N-diethyl-3-[1-(2-hydroxyphenyl)tetrazol-5-yl]propanethioamide is CCN(CC)C(=S)CCc1nnnn1-c1ccccc1O.
What is the InChIKey of N,N-diethyl-3-[1-(2-hydroxyphenyl)tetrazol-5-yl]propanethioamide?
The InChIKey is UMCSVDHUZBTCKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5OS/c1-3-18(4-2)14(21)10-9-13-15-16-17-19(13)11-7-5-6-8-12(11)20/h5-8,20H,3-4,9-10H2,1-2H3.
What are the key properties of N,N-diethyl-3-[1-(2-hydroxyphenyl)tetrazol-5-yl]propanethioamide?
N,N-diethyl-3-[1-(2-hydroxyphenyl)tetrazol-5-yl]propanethioamide has a molecular weight of 305.41 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-[1-(2-hydroxyphenyl)tetrazol-5-yl]propanethioamide is sourced from PubChem (CID 54360450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).