N-(3,4-dimethylphenyl)-4-(5-thiophen-2-yltetrazol-2-yl)piperidine-1-carbothioamide

C19H22N6S2 — CID 17322208

IUPACN-(3,4-dimethylphenyl)-4-(5-thiophen-2-yltetrazol-2-yl)piperidine-1-carbothioamide
SMILESCc1ccc(NC(=S)N2CCC(n3nnc(-c4cccs4)n3)CC2)cc1C
InChIInChI=1S/C19H22N6S2/c1-13-5-6-15(12-14(13)2)20-19(26)24-9-7-16(8-10-24)25-22-18(21-23-25)17-4-3-11-27-17/h3-6,11-12,16H,7-10H2,1-2H3,(H,20,26)
InChIKeyUTTNAVLJTOCCGY-UHFFFAOYSA-N
MW398.56 g/mol
LogP4.05
Rot. Bonds3

About N-(3,4-dimethylphenyl)-4-(5-thiophen-2-yltetrazol-2-yl)piperidine-1-carbothioamide

N-(3,4-dimethylphenyl)-4-(5-thiophen-2-yltetrazol-2-yl)piperidine-1-carbothioamide (PubChem CID 17322208) has the molecular formula C19H22N6S2 and a molecular weight of 398.56 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-4-(5-thiophen-2-yltetrazol-2-yl)piperidine-1-carbothioamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-4-(5-thiophen-2-yltetrazol-2-yl)piperidine-1-carbothioamide
PubChem CID17322208
Molecular FormulaC19H22N6S2
Molecular Weight398.56 g/mol
Exact Mass398.13
IUPAC NameN-(3,4-dimethylphenyl)-4-(5-thiophen-2-yltetrazol-2-yl)piperidine-1-carbothioamide
SMILESCc1ccc(NC(=S)N2CCC(n3nnc(-c4cccs4)n3)CC2)cc1C
InChIInChI=1S/C19H22N6S2/c1-13-5-6-15(12-14(13)2)20-19(26)24-9-7-16(8-10-24)25-22-18(21-23-25)17-4-3-11-27-17/h3-6,11-12,16H,7-10H2,1-2H3,(H,20,26)
InChIKeyUTTNAVLJTOCCGY-UHFFFAOYSA-N
XLogP4.05
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.56
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 5-[[4-(5-thiophen-2-yltetrazol-2-yl)piperidine-1-carbothioyl]amino]benzene-1,3-dicarboxylate
CID 17322220
N-(3,4-dimethylphenyl)-4-(2-methoxyphenyl)piperidine-1-carbothioamide
CID 5010652
(3S)-1-(2-methylphenyl)-3-[4-(5-thiophen-2-yltetrazol-2-yl)piperidin-1-yl]pyrrolidine-2,5-dione
CID 92823129
N-[1-[(3,4-dimethylphenyl)carbamothioyl]piperidin-4-yl]-4-methylbenzamide
CID 43814172
4-[butan-2-yl(methyl)amino]-N-(3,4-dimethylphenyl)piperidine-1-carbothioamide
CID 3665953
5-(5-thiophen-2-yltetrazol-2-yl)piperidine-2-carboxylic acid
CID 11437425
N-(3,4-dimethylphenyl)-4-(1-phenylethyl)piperazine-1-carbothioamide
CID 3771524
N-(3-chloro-4-methylphenyl)-4-hydroxypiperidine-1-carbothioamide
CID 8677257
N-[1-[(3,4-dimethylphenyl)carbamothioyl]piperidin-4-yl]furan-2-carboxamide
CID 3218735
N-(3,4-dimethylphenyl)-2-methylazepane-1-carbothioamide
CID 115389300
N-(3,4-dimethylphenyl)-4-(2-hydroxyethyl)piperazin-4-ium-1-carbothioamide
CID 8614832
methyl 6-oxo-5-(5-thiophen-2-yltetrazol-2-yl)piperidine-2-carboxylate
CID 11324251

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-4-(5-thiophen-2-yltetrazol-2-yl)piperidine-1-carbothioamide?
The IUPAC name of N-(3,4-dimethylphenyl)-4-(5-thiophen-2-yltetrazol-2-yl)piperidine-1-carbothioamide (CID 17322208) is N-(3,4-dimethylphenyl)-4-(5-thiophen-2-yltetrazol-2-yl)piperidine-1-carbothioamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-4-(5-thiophen-2-yltetrazol-2-yl)piperidine-1-carbothioamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-4-(5-thiophen-2-yltetrazol-2-yl)piperidine-1-carbothioamide is Cc1ccc(NC(=S)N2CCC(n3nnc(-c4cccs4)n3)CC2)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-4-(5-thiophen-2-yltetrazol-2-yl)piperidine-1-carbothioamide?
The InChIKey is UTTNAVLJTOCCGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6S2/c1-13-5-6-15(12-14(13)2)20-19(26)24-9-7-16(8-10-24)25-22-18(21-23-25)17-4-3-11-27-17/h3-6,11-12,16H,7-10H2,1-2H3,(H,20,26).
What are the key properties of N-(3,4-dimethylphenyl)-4-(5-thiophen-2-yltetrazol-2-yl)piperidine-1-carbothioamide?
N-(3,4-dimethylphenyl)-4-(5-thiophen-2-yltetrazol-2-yl)piperidine-1-carbothioamide has a molecular weight of 398.56 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-4-(5-thiophen-2-yltetrazol-2-yl)piperidine-1-carbothioamide is sourced from PubChem (CID 17322208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).