N-[(2-butyltetrazol-5-yl)carbamothioyl]-2-methoxybenzamide

C14H18N6O2S — CID 4203974

IUPACN-[(2-butyltetrazol-5-yl)carbamothioyl]-2-methoxybenzamide
SMILESCCCCn1nnc(NC(=S)NC(=O)c2ccccc2OC)n1
InChIInChI=1S/C14H18N6O2S/c1-3-4-9-20-18-13(17-19-20)16-14(23)15-12(21)10-7-5-6-8-11(10)22-2/h5-8H,3-4,9H2,1-2H3,(H2,15,16,18,21,23)
InChIKeyRKDWSEUUMUBUJW-UHFFFAOYSA-N
MW334.41 g/mol
LogP1.61
Rot. Bonds6

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

N-[(2-butyltetrazol-5-yl)carbamothioyl]-2-methoxybenzamide (PubChem CID 4203974) has the molecular formula C14H18N6O2S and a molecular weight of 334.41 g/mol. Its IUPAC name is N-[(2-butyltetrazol-5-yl)carbamothioyl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[(2-butyltetrazol-5-yl)carbamothioyl]-2-methoxybenzamide
PubChem CID4203974
Molecular FormulaC14H18N6O2S
Molecular Weight334.41 g/mol
Exact Mass334.12
IUPAC NameN-[(2-butyltetrazol-5-yl)carbamothioyl]-2-methoxybenzamide
SMILESCCCCn1nnc(NC(=S)NC(=O)c2ccccc2OC)n1
InChIInChI=1S/C14H18N6O2S/c1-3-4-9-20-18-13(17-19-20)16-14(23)15-12(21)10-7-5-6-8-11(10)22-2/h5-8H,3-4,9H2,1-2H3,(H2,15,16,18,21,23)
InChIKeyRKDWSEUUMUBUJW-UHFFFAOYSA-N
XLogP1.61
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 51.61
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-phenylmethoxybenzamide
CID 3422099
N-[(2-butyltetrazol-5-yl)carbamothioyl]-4-propan-2-ylbenzamide
CID 4310789
5-bromo-N-(2-butyltetrazol-5-yl)-2-methoxybenzamide
CID 3996264
N-[(2-butyltetrazol-5-yl)carbamothioyl]hexanamide
CID 3514841
4-methyl-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide
CID 959838
(E)-N-[(2-butyltetrazol-5-yl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 17334434
N-[(2-butyltetrazol-5-yl)carbamothioyl]-2-(4-chlorophenyl)acetamide
CID 9185003
N-butyl-2-[(2-methoxybenzoyl)carbamothioylamino]benzamide
CID 17149477
2-iodo-N-[[2-(2-methylpropyl)tetrazol-5-yl]carbamothioyl]benzamide
CID 22779173
N-[(hexanoylamino)carbamothioyl]-2-methoxybenzamide
CID 4955656
3,4,5-triethoxy-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide
CID 5109132
N-[[2-(2-methylpropyl)tetrazol-5-yl]carbamothioyl]naphthalene-1-carboxamide
CID 17099400

Frequently Asked Questions

What is the IUPAC name of N-[(2-butyltetrazol-5-yl)carbamothioyl]-2-methoxybenzamide?
The IUPAC name of N-[(2-butyltetrazol-5-yl)carbamothioyl]-2-methoxybenzamide (CID 4203974) is N-[(2-butyltetrazol-5-yl)carbamothioyl]-2-methoxybenzamide.
What is the SMILES notation for N-[(2-butyltetrazol-5-yl)carbamothioyl]-2-methoxybenzamide?
The canonical SMILES for N-[(2-butyltetrazol-5-yl)carbamothioyl]-2-methoxybenzamide is CCCCn1nnc(NC(=S)NC(=O)c2ccccc2OC)n1.
What is the InChIKey of N-[(2-butyltetrazol-5-yl)carbamothioyl]-2-methoxybenzamide?
The InChIKey is RKDWSEUUMUBUJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6O2S/c1-3-4-9-20-18-13(17-19-20)16-14(23)15-12(21)10-7-5-6-8-11(10)22-2/h5-8H,3-4,9H2,1-2H3,(H2,15,16,18,21,23).
What are the key properties of N-[(2-butyltetrazol-5-yl)carbamothioyl]-2-methoxybenzamide?
N-[(2-butyltetrazol-5-yl)carbamothioyl]-2-methoxybenzamide has a molecular weight of 334.41 g/mol, XLogP of 1.61, 6 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]-2-methoxybenzamide is sourced from PubChem (CID 4203974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).