4-[(2S)-butan-2-yl]oxy-N-[(1-propyltetrazol-5-yl)carbamothioyl]benzamide

C16H22N6O2S — CID 40616842

IUPAC4-[(2S)-butan-2-yl]oxy-N-[(1-propyltetrazol-5-yl)carbamothioyl]benzamide
SMILESCCCn1nnnc1NC(=S)NC(=O)c1ccc(O[C@@H](C)CC)cc1
InChIInChI=1S/C16H22N6O2S/c1-4-10-22-15(19-20-21-22)18-16(25)17-14(23)12-6-8-13(9-7-12)24-11(3)5-2/h6-9,11H,4-5,10H2,1-3H3,(H2,17,18,19,21,23,25)/t11-/m0/s1
InChIKeyRSFDBTJJIAKORA-NSHDSACASA-N
MW362.46 g/mol
LogP2.39
Rot. Bonds7

About 4-[(2S)-butan-2-yl]oxy-N-[(1-propyltetrazol-5-yl)carbamothioyl]benzamide

4-[(2S)-butan-2-yl]oxy-N-[(1-propyltetrazol-5-yl)carbamothioyl]benzamide (PubChem CID 40616842) has the molecular formula C16H22N6O2S and a molecular weight of 362.46 g/mol. Its IUPAC name is 4-[(2S)-butan-2-yl]oxy-N-[(1-propyltetrazol-5-yl)carbamothioyl]benzamide.

Molecular Properties

Compound Name4-[(2S)-butan-2-yl]oxy-N-[(1-propyltetrazol-5-yl)carbamothioyl]benzamide
PubChem CID40616842
Molecular FormulaC16H22N6O2S
Molecular Weight362.46 g/mol
Exact Mass362.15
IUPAC Name4-[(2S)-butan-2-yl]oxy-N-[(1-propyltetrazol-5-yl)carbamothioyl]benzamide
SMILESCCCn1nnnc1NC(=S)NC(=O)c1ccc(O[C@@H](C)CC)cc1
InChIInChI=1S/C16H22N6O2S/c1-4-10-22-15(19-20-21-22)18-16(25)17-14(23)12-6-8-13(9-7-12)24-11(3)5-2/h6-9,11H,4-5,10H2,1-3H3,(H2,17,18,19,21,23,25)/t11-/m0/s1
InChIKeyRSFDBTJJIAKORA-NSHDSACASA-N
XLogP2.39
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-[(1-propyltetrazol-5-yl)carbamothioyl]benzamide
CID 960237
2-chloro-N-[(1-propyltetrazol-5-yl)carbamothioyl]benzamide
CID 960258
N-[(4-butan-2-yloxyphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 17160769
4-butan-2-yloxy-N-[(4-ethoxyphenyl)carbamothioyl]benzamide
CID 17141486
2-[(4-butan-2-yloxybenzoyl)carbamothioylamino]benzamide
CID 2937350
3-butan-2-yloxy-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide
CID 3338872
4-butan-2-yloxy-N-[(2,5-dimethoxyphenyl)carbamothioyl]benzamide
CID 17141512
4-butan-2-yloxy-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17154943
4-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-(2-methoxyethyl)benzamide
CID 17218520
4-butan-2-yloxy-N-[(2,4-dimethylphenyl)carbamothioyl]benzamide
CID 17141485
N-butan-2-yl-2-[(4-butan-2-yloxybenzoyl)carbamothioylamino]benzamide
CID 17151430
N-(benzamidocarbamothioyl)-4-butan-2-yloxybenzamide
CID 17141736

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-butan-2-yl]oxy-N-[(1-propyltetrazol-5-yl)carbamothioyl]benzamide?
The IUPAC name of 4-[(2S)-butan-2-yl]oxy-N-[(1-propyltetrazol-5-yl)carbamothioyl]benzamide (CID 40616842) is 4-[(2S)-butan-2-yl]oxy-N-[(1-propyltetrazol-5-yl)carbamothioyl]benzamide.
What is the SMILES notation for 4-[(2S)-butan-2-yl]oxy-N-[(1-propyltetrazol-5-yl)carbamothioyl]benzamide?
The canonical SMILES for 4-[(2S)-butan-2-yl]oxy-N-[(1-propyltetrazol-5-yl)carbamothioyl]benzamide is CCCn1nnnc1NC(=S)NC(=O)c1ccc(O[C@@H](C)CC)cc1.
What is the InChIKey of 4-[(2S)-butan-2-yl]oxy-N-[(1-propyltetrazol-5-yl)carbamothioyl]benzamide?
The InChIKey is RSFDBTJJIAKORA-NSHDSACASA-N. The full InChI is InChI=1S/C16H22N6O2S/c1-4-10-22-15(19-20-21-22)18-16(25)17-14(23)12-6-8-13(9-7-12)24-11(3)5-2/h6-9,11H,4-5,10H2,1-3H3,(H2,17,18,19,21,23,25)/t11-/m0/s1.
What are the key properties of 4-[(2S)-butan-2-yl]oxy-N-[(1-propyltetrazol-5-yl)carbamothioyl]benzamide?
4-[(2S)-butan-2-yl]oxy-N-[(1-propyltetrazol-5-yl)carbamothioyl]benzamide has a molecular weight of 362.46 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-butan-2-yl]oxy-N-[(1-propyltetrazol-5-yl)carbamothioyl]benzamide is sourced from PubChem (CID 40616842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).