1,1-dioxo-N-[(4-pyrazol-1-ylphenyl)methyl]thian-3-amine

C15H19N3O2S — CID 63923324

IUPAC1,1-dioxo-N-[(4-pyrazol-1-ylphenyl)methyl]thian-3-amine
SMILESO=S1(=O)CCCC(NCc2ccc(-n3cccn3)cc2)C1
InChIInChI=1S/C15H19N3O2S/c19-21(20)10-1-3-14(12-21)16-11-13-4-6-15(7-5-13)18-9-2-8-17-18/h2,4-9,14,16H,1,3,10-12H2
InChIKeyHVDUUZAOHGFLTJ-UHFFFAOYSA-N
MW305.40 g/mol
LogP1.54
Rot. Bonds4

About 1,1-dioxo-N-[(4-pyrazol-1-ylphenyl)methyl]thian-3-amine

1,1-dioxo-N-[(4-pyrazol-1-ylphenyl)methyl]thian-3-amine (PubChem CID 63923324) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is 1,1-dioxo-N-[(4-pyrazol-1-ylphenyl)methyl]thian-3-amine.

Molecular Properties

Compound Name1,1-dioxo-N-[(4-pyrazol-1-ylphenyl)methyl]thian-3-amine
PubChem CID63923324
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Name1,1-dioxo-N-[(4-pyrazol-1-ylphenyl)methyl]thian-3-amine
SMILESO=S1(=O)CCCC(NCc2ccc(-n3cccn3)cc2)C1
InChIInChI=1S/C15H19N3O2S/c19-21(20)10-1-3-14(12-21)16-11-13-4-6-15(7-5-13)18-9-2-8-17-18/h2,4-9,14,16H,1,3,10-12H2
InChIKeyHVDUUZAOHGFLTJ-UHFFFAOYSA-N
XLogP1.54
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1,1-dioxo-N-[(4-pyrazol-1-ylphenyl)methyl]thian-4-amine
CID 43778672
N-[(4-fluorophenyl)methyl]-1,1-dioxothian-3-amine
CID 63910450
3-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]cyclohexan-1-amine
CID 43775489
N-[(4-imidazol-1-ylphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 43222635
2-[(4-pyrazol-1-ylphenyl)methylamino]cyclohexan-1-ol
CID 60612400
4-[[(1,1-dioxothian-3-yl)amino]methyl]benzonitrile
CID 63924600
1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea
CID 94030644
N-[(3S)-1,1-dioxothiolan-3-yl]-3-[[2-(4-pyrazol-1-ylphenyl)acetyl]amino]propanamide
CID 51949005
1-[(3R)-1,1-dioxothiolan-3-yl]-1-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]urea
CID 95152415
N-[(3,4-dimethylphenyl)methyl]-1,1-dioxothian-3-amine
CID 63924284
N-(1H-imidazol-2-ylmethyl)-1,1-dioxothian-3-amine
CID 63922123
2,2-dimethyl-N-[(4-pyrazol-1-ylphenyl)methyl]cyclohexan-1-amine
CID 79857291

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-[(4-pyrazol-1-ylphenyl)methyl]thian-3-amine?
The IUPAC name of 1,1-dioxo-N-[(4-pyrazol-1-ylphenyl)methyl]thian-3-amine (CID 63923324) is 1,1-dioxo-N-[(4-pyrazol-1-ylphenyl)methyl]thian-3-amine.
What is the SMILES notation for 1,1-dioxo-N-[(4-pyrazol-1-ylphenyl)methyl]thian-3-amine?
The canonical SMILES for 1,1-dioxo-N-[(4-pyrazol-1-ylphenyl)methyl]thian-3-amine is O=S1(=O)CCCC(NCc2ccc(-n3cccn3)cc2)C1.
What is the InChIKey of 1,1-dioxo-N-[(4-pyrazol-1-ylphenyl)methyl]thian-3-amine?
The InChIKey is HVDUUZAOHGFLTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S/c19-21(20)10-1-3-14(12-21)16-11-13-4-6-15(7-5-13)18-9-2-8-17-18/h2,4-9,14,16H,1,3,10-12H2.
What are the key properties of 1,1-dioxo-N-[(4-pyrazol-1-ylphenyl)methyl]thian-3-amine?
1,1-dioxo-N-[(4-pyrazol-1-ylphenyl)methyl]thian-3-amine has a molecular weight of 305.40 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-[(4-pyrazol-1-ylphenyl)methyl]thian-3-amine is sourced from PubChem (CID 63923324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).