1-[[butyl-(1,1-dioxothiolan-3-yl)amino]methyl]-4-(4-propan-2-ylphenyl)tetrazole-5-thione

C19H29N5O2S2 — CID 42933824

IUPAC1-[[butyl-(1,1-dioxothiolan-3-yl)amino]methyl]-4-(4-propan-2-ylphenyl)tetrazole-5-thione
SMILESCCCCN(Cn1nnn(-c2ccc(C(C)C)cc2)c1=S)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H29N5O2S2/c1-4-5-11-22(18-10-12-28(25,26)13-18)14-23-19(27)24(21-20-23)17-8-6-16(7-9-17)15(2)3/h6-9,15,18H,4-5,10-14H2,1-3H3
InChIKeyLVRAXQIDBDMGJG-UHFFFAOYSA-N
MW423.61 g/mol
LogP3.17
Rot. Bonds8

About 1-[[butyl-(1,1-dioxothiolan-3-yl)amino]methyl]-4-(4-propan-2-ylphenyl)tetrazole-5-thione

1-[[butyl-(1,1-dioxothiolan-3-yl)amino]methyl]-4-(4-propan-2-ylphenyl)tetrazole-5-thione (PubChem CID 42933824) has the molecular formula C19H29N5O2S2 and a molecular weight of 423.61 g/mol. Its IUPAC name is 1-[[butyl-(1,1-dioxothiolan-3-yl)amino]methyl]-4-(4-propan-2-ylphenyl)tetrazole-5-thione.

Molecular Properties

Compound Name1-[[butyl-(1,1-dioxothiolan-3-yl)amino]methyl]-4-(4-propan-2-ylphenyl)tetrazole-5-thione
PubChem CID42933824
Molecular FormulaC19H29N5O2S2
Molecular Weight423.61 g/mol
Exact Mass423.18
IUPAC Name1-[[butyl-(1,1-dioxothiolan-3-yl)amino]methyl]-4-(4-propan-2-ylphenyl)tetrazole-5-thione
SMILESCCCCN(Cn1nnn(-c2ccc(C(C)C)cc2)c1=S)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H29N5O2S2/c1-4-5-11-22(18-10-12-28(25,26)13-18)14-23-19(27)24(21-20-23)17-8-6-16(7-9-17)15(2)3/h6-9,15,18H,4-5,10-14H2,1-3H3
InChIKeyLVRAXQIDBDMGJG-UHFFFAOYSA-N
XLogP3.17
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.61
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[[butyl-[(3S)-1,1-dioxothiolan-3-yl]amino]methyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-thione
CID 25328725
4-(4-chlorophenyl)-2-[[[(3S)-1,1-dioxothiolan-3-yl]-propylamino]methyl]-5-(4-methylphenyl)-1,2,4-triazole-3-thione
CID 25360914
2-[butyl-(1,1-dioxothiolan-3-yl)amino]-1-(4-chlorophenyl)ethanol
CID 111110029
2-[butyl-(1,1-dioxothiolan-3-yl)amino]-1-phenylethanol
CID 111110027
(3R)-N-benzyl-N-butyl-1,1-dioxothiolan-3-amine
CID 129370820
2-[[butyl-(1,1-dioxothiolan-3-yl)amino]methyl]-5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole-3-thione
CID 42933821
5-(2-chlorophenyl)-3-[[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]methyl]-1,3,4-oxadiazole-2-thione
CID 25488812
4-(3,4-dimethylphenyl)-2-[[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]methyl]-5-phenyl-1,2,4-triazole-3-thione
CID 25383275
2-[[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]methyl]-5-methyl-4-(4-methylphenyl)-1,2,4-triazole-3-thione
CID 25328621
2-[(1,1-dioxothiolan-3-yl)-[(4-propan-2-ylphenyl)methyl]amino]ethanol
CID 110881825
(3R)-1,1-dioxo-N-[(3-phenylpyrazol-1-yl)methyl]-N-propylthiolan-3-amine
CID 95618032
2-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4,5-bis(4-fluorophenyl)-1,2,4-triazole-3-thione
CID 25355576

Frequently Asked Questions

What is the IUPAC name of 1-[[butyl-(1,1-dioxothiolan-3-yl)amino]methyl]-4-(4-propan-2-ylphenyl)tetrazole-5-thione?
The IUPAC name of 1-[[butyl-(1,1-dioxothiolan-3-yl)amino]methyl]-4-(4-propan-2-ylphenyl)tetrazole-5-thione (CID 42933824) is 1-[[butyl-(1,1-dioxothiolan-3-yl)amino]methyl]-4-(4-propan-2-ylphenyl)tetrazole-5-thione.
What is the SMILES notation for 1-[[butyl-(1,1-dioxothiolan-3-yl)amino]methyl]-4-(4-propan-2-ylphenyl)tetrazole-5-thione?
The canonical SMILES for 1-[[butyl-(1,1-dioxothiolan-3-yl)amino]methyl]-4-(4-propan-2-ylphenyl)tetrazole-5-thione is CCCCN(Cn1nnn(-c2ccc(C(C)C)cc2)c1=S)C1CCS(=O)(=O)C1.
What is the InChIKey of 1-[[butyl-(1,1-dioxothiolan-3-yl)amino]methyl]-4-(4-propan-2-ylphenyl)tetrazole-5-thione?
The InChIKey is LVRAXQIDBDMGJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O2S2/c1-4-5-11-22(18-10-12-28(25,26)13-18)14-23-19(27)24(21-20-23)17-8-6-16(7-9-17)15(2)3/h6-9,15,18H,4-5,10-14H2,1-3H3.
What are the key properties of 1-[[butyl-(1,1-dioxothiolan-3-yl)amino]methyl]-4-(4-propan-2-ylphenyl)tetrazole-5-thione?
1-[[butyl-(1,1-dioxothiolan-3-yl)amino]methyl]-4-(4-propan-2-ylphenyl)tetrazole-5-thione has a molecular weight of 423.61 g/mol, XLogP of 3.17, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[butyl-(1,1-dioxothiolan-3-yl)amino]methyl]-4-(4-propan-2-ylphenyl)tetrazole-5-thione is sourced from PubChem (CID 42933824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).