3-butan-2-yloxy-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide

C16H22N6O2S — CID 3338872

IUPAC3-butan-2-yloxy-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide
SMILESCCCn1nnc(NC(=S)NC(=O)c2cccc(OC(C)CC)c2)n1
InChIInChI=1S/C16H22N6O2S/c1-4-9-22-20-15(19-21-22)18-16(25)17-14(23)12-7-6-8-13(10-12)24-11(3)5-2/h6-8,10-11H,4-5,9H2,1-3H3,(H2,17,18,20,23,25)
InChIKeyQQQNRUFAFJFYSP-UHFFFAOYSA-N
MW362.46 g/mol
LogP2.39
Rot. Bonds7

About 3-butan-2-yloxy-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide

3-butan-2-yloxy-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide (PubChem CID 3338872) has the molecular formula C16H22N6O2S and a molecular weight of 362.46 g/mol. Its IUPAC name is 3-butan-2-yloxy-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide.

Molecular Properties

Compound Name3-butan-2-yloxy-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide
PubChem CID3338872
Molecular FormulaC16H22N6O2S
Molecular Weight362.46 g/mol
Exact Mass362.15
IUPAC Name3-butan-2-yloxy-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide
SMILESCCCn1nnc(NC(=S)NC(=O)c2cccc(OC(C)CC)c2)n1
InChIInChI=1S/C16H22N6O2S/c1-4-9-22-20-15(19-21-22)18-16(25)17-14(23)12-7-6-8-13(10-12)24-11(3)5-2/h6-8,10-11H,4-5,9H2,1-3H3,(H2,17,18,20,23,25)
InChIKeyQQQNRUFAFJFYSP-UHFFFAOYSA-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

3-propan-2-yloxy-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide
CID 969050
4-(2-methylpropoxy)-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide
CID 3338877
4-methyl-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide
CID 959838
3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-ethylbenzamide
CID 17231000
3-butan-2-yloxy-N-[(4-methylphenyl)carbamothioyl]benzamide
CID 17150017
3-butan-2-yloxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide
CID 17150032
3,4,5-triethoxy-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide
CID 5109132
N-[[3-(butanoylamino)phenyl]carbamothioyl]-3-butan-2-yloxybenzamide
CID 17187764
N-[(2-butyltetrazol-5-yl)carbamothioyl]-4-propan-2-ylbenzamide
CID 4310789
3-butan-2-yloxy-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17170066
3-butan-2-yloxy-N-[[(3,4-dimethoxybenzoyl)amino]carbamothioyl]benzamide
CID 17150253
3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N,N-dipropylbenzamide
CID 43877310

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yloxy-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide?
The IUPAC name of 3-butan-2-yloxy-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide (CID 3338872) is 3-butan-2-yloxy-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide.
What is the SMILES notation for 3-butan-2-yloxy-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide?
The canonical SMILES for 3-butan-2-yloxy-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide is CCCn1nnc(NC(=S)NC(=O)c2cccc(OC(C)CC)c2)n1.
What is the InChIKey of 3-butan-2-yloxy-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide?
The InChIKey is QQQNRUFAFJFYSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O2S/c1-4-9-22-20-15(19-21-22)18-16(25)17-14(23)12-7-6-8-13(10-12)24-11(3)5-2/h6-8,10-11H,4-5,9H2,1-3H3,(H2,17,18,20,23,25).
What are the key properties of 3-butan-2-yloxy-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide?
3-butan-2-yloxy-N-[(2-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 3-butan-2-yloxy-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide is sourced from PubChem (CID 3338872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).