N-[(2-butyltetrazol-5-yl)carbamothioyl]-4-phenylmethoxybenzamide

C20H22N6O2S — CID 3422099

IUPACN-[(2-butyltetrazol-5-yl)carbamothioyl]-4-phenylmethoxybenzamide
SMILESCCCCn1nnc(NC(=S)NC(=O)c2ccc(OCc3ccccc3)cc2)n1
InChIInChI=1S/C20H22N6O2S/c1-2-3-13-26-24-19(23-25-26)22-20(29)21-18(27)16-9-11-17(12-10-16)28-14-15-7-5-4-6-8-15/h4-12H,2-3,13-14H2,1H3,(H2,21,22,24,27,29)
InChIKeyZOMMEIPQGMJEGQ-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.18
Rot. Bonds8

About N-[(2-butyltetrazol-5-yl)carbamothioyl]-4-phenylmethoxybenzamide

N-[(2-butyltetrazol-5-yl)carbamothioyl]-4-phenylmethoxybenzamide (PubChem CID 3422099) has the molecular formula C20H22N6O2S and a molecular weight of 410.50 g/mol. Its IUPAC name is N-[(2-butyltetrazol-5-yl)carbamothioyl]-4-phenylmethoxybenzamide.

Molecular Properties

Compound NameN-[(2-butyltetrazol-5-yl)carbamothioyl]-4-phenylmethoxybenzamide
PubChem CID3422099
Molecular FormulaC20H22N6O2S
Molecular Weight410.50 g/mol
Exact Mass410.15
IUPAC NameN-[(2-butyltetrazol-5-yl)carbamothioyl]-4-phenylmethoxybenzamide
SMILESCCCCn1nnc(NC(=S)NC(=O)c2ccc(OCc3ccccc3)cc2)n1
InChIInChI=1S/C20H22N6O2S/c1-2-3-13-26-24-19(23-25-26)22-20(29)21-18(27)16-9-11-17(12-10-16)28-14-15-7-5-4-6-8-15/h4-12H,2-3,13-14H2,1H3,(H2,21,22,24,27,29)
InChIKeyZOMMEIPQGMJEGQ-UHFFFAOYSA-N
XLogP3.18
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.18
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

N-[(2-butyltetrazol-5-yl)carbamothioyl]-4-propan-2-ylbenzamide
CID 4310789
4-(2-methylpropoxy)-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide
CID 3338877
N-[(2-butyltetrazol-5-yl)carbamothioyl]-2-methoxybenzamide
CID 4203974
4-pentoxy-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 4936070
4-methyl-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide
CID 959838
N-[(2-ethyltetrazol-5-yl)carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 9184933
N-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-4-phenylmethoxybenzamide
CID 17314469
4-phenyl-N-[(4-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 4947562
N-[[4-(diethylamino)phenyl]carbamothioyl]-4-phenylmethoxybenzamide
CID 22779945
4-phenylmethoxy-N-[[4-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 22779889
3,4,5-triethoxy-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide
CID 5109132
methyl 4-[(4-phenylmethoxybenzoyl)carbamothioylamino]benzoate
CID 22777389

Frequently Asked Questions

What is the IUPAC name of N-[(2-butyltetrazol-5-yl)carbamothioyl]-4-phenylmethoxybenzamide?
The IUPAC name of N-[(2-butyltetrazol-5-yl)carbamothioyl]-4-phenylmethoxybenzamide (CID 3422099) is N-[(2-butyltetrazol-5-yl)carbamothioyl]-4-phenylmethoxybenzamide.
What is the SMILES notation for N-[(2-butyltetrazol-5-yl)carbamothioyl]-4-phenylmethoxybenzamide?
The canonical SMILES for N-[(2-butyltetrazol-5-yl)carbamothioyl]-4-phenylmethoxybenzamide is CCCCn1nnc(NC(=S)NC(=O)c2ccc(OCc3ccccc3)cc2)n1.
What is the InChIKey of N-[(2-butyltetrazol-5-yl)carbamothioyl]-4-phenylmethoxybenzamide?
The InChIKey is ZOMMEIPQGMJEGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2S/c1-2-3-13-26-24-19(23-25-26)22-20(29)21-18(27)16-9-11-17(12-10-16)28-14-15-7-5-4-6-8-15/h4-12H,2-3,13-14H2,1H3,(H2,21,22,24,27,29).
What are the key properties of N-[(2-butyltetrazol-5-yl)carbamothioyl]-4-phenylmethoxybenzamide?
N-[(2-butyltetrazol-5-yl)carbamothioyl]-4-phenylmethoxybenzamide has a molecular weight of 410.50 g/mol, XLogP of 3.18, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-butyltetrazol-5-yl)carbamothioyl]-4-phenylmethoxybenzamide is sourced from PubChem (CID 3422099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).