1-methyl-4-phenyltetrazole-5-thione

C8H8N4S — CID 605970

IUPAC1-methyl-4-phenyltetrazole-5-thione
SMILESCn1nnn(-c2ccccc2)c1=S
InChIInChI=1S/C8H8N4S/c1-11-8(13)12(10-9-11)7-5-3-2-4-6-7/h2-6H,1H3
InChIKeyBEVPUUUCHKGPEB-UHFFFAOYSA-N
MW192.25 g/mol
LogP1.34
Rot. Bonds1

About 1-methyl-4-phenyltetrazole-5-thione

1-methyl-4-phenyltetrazole-5-thione (PubChem CID 605970) has the molecular formula C8H8N4S and a molecular weight of 192.25 g/mol. Its IUPAC name is 1-methyl-4-phenyltetrazole-5-thione.

Molecular Properties

Compound Name1-methyl-4-phenyltetrazole-5-thione
PubChem CID605970
Molecular FormulaC8H8N4S
Molecular Weight192.25 g/mol
Exact Mass192.05
IUPAC Name1-methyl-4-phenyltetrazole-5-thione
SMILESCn1nnn(-c2ccccc2)c1=S
InChIInChI=1S/C8H8N4S/c1-11-8(13)12(10-9-11)7-5-3-2-4-6-7/h2-6H,1H3
InChIKeyBEVPUUUCHKGPEB-UHFFFAOYSA-N
XLogP1.34
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.25
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-Phenyl-5-mercaptotetrazole
CID 690730
1-Methyl-3-phenylthiourea
CID 698294
Thiourea, N-ethyl-N-phenyl-
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1-Phenyl-3-propyl-2-thiourea
CID 2760408
Thiourea, N-ethyl-N'-phenyl-
CID 2063659
2-Tetrazoline-5-thione, 1-(hydroxymethyl)-4-phenyl-
CID 208599
1-Methyl-1-phenylthiourea
CID 723631
Thiopyrine
CID 778691
Biuret, 2,4-dithio-3-phenyl-1,1,5,5-tetramethyl-
CID 36602
3-(4-phenyl-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)propanenitrile
CID 658038
1,3-Dimethyl-1-phenylthiourea
CID 852750
5-amino-2-phenyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 679156

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-phenyltetrazole-5-thione?
The IUPAC name of 1-methyl-4-phenyltetrazole-5-thione (CID 605970) is 1-methyl-4-phenyltetrazole-5-thione.
What is the SMILES notation for 1-methyl-4-phenyltetrazole-5-thione?
The canonical SMILES for 1-methyl-4-phenyltetrazole-5-thione is Cn1nnn(-c2ccccc2)c1=S.
What is the InChIKey of 1-methyl-4-phenyltetrazole-5-thione?
The InChIKey is BEVPUUUCHKGPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4S/c1-11-8(13)12(10-9-11)7-5-3-2-4-6-7/h2-6H,1H3.
What are the key properties of 1-methyl-4-phenyltetrazole-5-thione?
1-methyl-4-phenyltetrazole-5-thione has a molecular weight of 192.25 g/mol, XLogP of 1.34, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-phenyltetrazole-5-thione is sourced from PubChem (CID 605970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).