2-[[butyl-[(3S)-1,1-dioxothiolan-3-yl]amino]methyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-thione

C21H26N4O2S3 — CID 25328725

IUPAC2-[[butyl-[(3S)-1,1-dioxothiolan-3-yl]amino]methyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-thione
SMILESCCCCN(Cn1nc(-c2cccs2)n(-c2ccccc2)c1=S)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C21H26N4O2S3/c1-2-3-12-23(18-11-14-30(26,27)15-18)16-24-21(28)25(17-8-5-4-6-9-17)20(22-24)19-10-7-13-29-19/h4-10,13,18H,2-3,11-12,14-16H2,1H3/t18-/m0/s1
InChIKeyMLQAEZSVDIBARN-SFHVURJKSA-N
MW462.67 g/mol
LogP4.38
Rot. Bonds8

About 2-[[butyl-[(3S)-1,1-dioxothiolan-3-yl]amino]methyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-thione

2-[[butyl-[(3S)-1,1-dioxothiolan-3-yl]amino]methyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-thione (PubChem CID 25328725) has the molecular formula C21H26N4O2S3 and a molecular weight of 462.67 g/mol. Its IUPAC name is 2-[[butyl-[(3S)-1,1-dioxothiolan-3-yl]amino]methyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[butyl-[(3S)-1,1-dioxothiolan-3-yl]amino]methyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-thione
PubChem CID25328725
Molecular FormulaC21H26N4O2S3
Molecular Weight462.67 g/mol
Exact Mass462.12
IUPAC Name2-[[butyl-[(3S)-1,1-dioxothiolan-3-yl]amino]methyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-thione
SMILESCCCCN(Cn1nc(-c2cccs2)n(-c2ccccc2)c1=S)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C21H26N4O2S3/c1-2-3-12-23(18-11-14-30(26,27)15-18)16-24-21(28)25(17-8-5-4-6-9-17)20(22-24)19-10-7-13-29-19/h4-10,13,18H,2-3,11-12,14-16H2,1H3/t18-/m0/s1
InChIKeyMLQAEZSVDIBARN-SFHVURJKSA-N
XLogP4.38
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.67
LogP ≤ 54.38
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-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4-phenyl-5-pyridin-3-yl-1,2,4-triazole-3-thione
CID 25357185
4-(4-chlorophenyl)-2-[[[(3S)-1,1-dioxothiolan-3-yl]-propylamino]methyl]-5-(4-methylphenyl)-1,2,4-triazole-3-thione
CID 25360914
2-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4,5-bis(4-fluorophenyl)-1,2,4-triazole-3-thione
CID 25355576
2-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione
CID 9242840
5-(2-chlorophenyl)-2-[[(1,1-dioxothiolan-3-yl)-propylamino]methyl]-4-(2-fluorophenyl)-1,2,4-triazole-3-thione
CID 24605582
1-[[butyl-(1,1-dioxothiolan-3-yl)amino]methyl]-4-(4-propan-2-ylphenyl)tetrazole-5-thione
CID 42933824
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
N-butyl-1,1-dioxo-N-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]thiolan-3-amine
CID 78823744
4-phenyl-2-(piperidin-1-ium-1-ylmethyl)-5-thiophen-2-yl-1,2,4-triazole-3-thione
CID 7479799
2-[[butyl-(1,1-dioxothiolan-3-yl)amino]methyl]-5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole-3-thione
CID 42933821
2-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4-methyl-5-(2-methylphenyl)-1,2,4-triazole-3-thione
CID 9243099
(3R)-N-benzyl-N-butyl-1,1-dioxothiolan-3-amine
CID 129370820

Frequently Asked Questions

What is the IUPAC name of 2-[[butyl-[(3S)-1,1-dioxothiolan-3-yl]amino]methyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[butyl-[(3S)-1,1-dioxothiolan-3-yl]amino]methyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-thione (CID 25328725) is 2-[[butyl-[(3S)-1,1-dioxothiolan-3-yl]amino]methyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[butyl-[(3S)-1,1-dioxothiolan-3-yl]amino]methyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[butyl-[(3S)-1,1-dioxothiolan-3-yl]amino]methyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-thione is CCCCN(Cn1nc(-c2cccs2)n(-c2ccccc2)c1=S)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-[[butyl-[(3S)-1,1-dioxothiolan-3-yl]amino]methyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-thione?
The InChIKey is MLQAEZSVDIBARN-SFHVURJKSA-N. The full InChI is InChI=1S/C21H26N4O2S3/c1-2-3-12-23(18-11-14-30(26,27)15-18)16-24-21(28)25(17-8-5-4-6-9-17)20(22-24)19-10-7-13-29-19/h4-10,13,18H,2-3,11-12,14-16H2,1H3/t18-/m0/s1.
What are the key properties of 2-[[butyl-[(3S)-1,1-dioxothiolan-3-yl]amino]methyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-thione?
2-[[butyl-[(3S)-1,1-dioxothiolan-3-yl]amino]methyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-thione has a molecular weight of 462.67 g/mol, XLogP of 4.38, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[butyl-[(3S)-1,1-dioxothiolan-3-yl]amino]methyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-thione is sourced from PubChem (CID 25328725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).