2-(1-phenyltetrazol-5-yl)sulfanyl-N-(thiophen-2-ylmethyl)ethanamine

C14H15N5S2 — CID 3162139

IUPAC2-(1-phenyltetrazol-5-yl)sulfanyl-N-(thiophen-2-ylmethyl)ethanamine
SMILESc1ccc(-n2nnnc2SCCNCc2cccs2)cc1
InChIInChI=1S/C14H15N5S2/c1-2-5-12(6-3-1)19-14(16-17-18-19)21-10-8-15-11-13-7-4-9-20-13/h1-7,9,15H,8,10-11H2
InChIKeyJRCCWDRQVUXNPF-UHFFFAOYSA-N
MW317.44 g/mol
LogP2.61
Rot. Bonds7

About 2-(1-phenyltetrazol-5-yl)sulfanyl-N-(thiophen-2-ylmethyl)ethanamine

2-(1-phenyltetrazol-5-yl)sulfanyl-N-(thiophen-2-ylmethyl)ethanamine (PubChem CID 3162139) has the molecular formula C14H15N5S2 and a molecular weight of 317.44 g/mol. Its IUPAC name is 2-(1-phenyltetrazol-5-yl)sulfanyl-N-(thiophen-2-ylmethyl)ethanamine.

Molecular Properties

Compound Name2-(1-phenyltetrazol-5-yl)sulfanyl-N-(thiophen-2-ylmethyl)ethanamine
PubChem CID3162139
Molecular FormulaC14H15N5S2
Molecular Weight317.44 g/mol
Exact Mass317.08
IUPAC Name2-(1-phenyltetrazol-5-yl)sulfanyl-N-(thiophen-2-ylmethyl)ethanamine
SMILESc1ccc(-n2nnnc2SCCNCc2cccs2)cc1
InChIInChI=1S/C14H15N5S2/c1-2-5-12(6-3-1)19-14(16-17-18-19)21-10-8-15-11-13-7-4-9-20-13/h1-7,9,15H,8,10-11H2
InChIKeyJRCCWDRQVUXNPF-UHFFFAOYSA-N
XLogP2.61
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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CID 2301870
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CID 859397
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CID 3195205
CID 3195205
CID 651954
CID 651954
CID 2062920
CID 2062920
CID 2224556
CID 2224556
CID 2566963
CID 2566963
CID 132604000
CID 132604000
CID 18566033
CID 18566033
CID 18566088
CID 18566088

Frequently Asked Questions

What is the IUPAC name of 2-(1-phenyltetrazol-5-yl)sulfanyl-N-(thiophen-2-ylmethyl)ethanamine?
The IUPAC name of 2-(1-phenyltetrazol-5-yl)sulfanyl-N-(thiophen-2-ylmethyl)ethanamine (CID 3162139) is 2-(1-phenyltetrazol-5-yl)sulfanyl-N-(thiophen-2-ylmethyl)ethanamine.
What is the SMILES notation for 2-(1-phenyltetrazol-5-yl)sulfanyl-N-(thiophen-2-ylmethyl)ethanamine?
The canonical SMILES for 2-(1-phenyltetrazol-5-yl)sulfanyl-N-(thiophen-2-ylmethyl)ethanamine is c1ccc(-n2nnnc2SCCNCc2cccs2)cc1.
What is the InChIKey of 2-(1-phenyltetrazol-5-yl)sulfanyl-N-(thiophen-2-ylmethyl)ethanamine?
The InChIKey is JRCCWDRQVUXNPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5S2/c1-2-5-12(6-3-1)19-14(16-17-18-19)21-10-8-15-11-13-7-4-9-20-13/h1-7,9,15H,8,10-11H2.
What are the key properties of 2-(1-phenyltetrazol-5-yl)sulfanyl-N-(thiophen-2-ylmethyl)ethanamine?
2-(1-phenyltetrazol-5-yl)sulfanyl-N-(thiophen-2-ylmethyl)ethanamine has a molecular weight of 317.44 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-phenyltetrazol-5-yl)sulfanyl-N-(thiophen-2-ylmethyl)ethanamine is sourced from PubChem (CID 3162139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).