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

C16H22N6OS — CID 4310789

IUPACN-[(2-butyltetrazol-5-yl)carbamothioyl]-4-propan-2-ylbenzamide
SMILESCCCCn1nnc(NC(=S)NC(=O)c2ccc(C(C)C)cc2)n1
InChIInChI=1S/C16H22N6OS/c1-4-5-10-22-20-15(19-21-22)18-16(24)17-14(23)13-8-6-12(7-9-13)11(2)3/h6-9,11H,4-5,10H2,1-3H3,(H2,17,18,20,23,24)
InChIKeyZOJCHGNYKAPMTO-UHFFFAOYSA-N
MW346.46 g/mol
LogP2.72
Rot. Bonds6

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

N-[(2-butyltetrazol-5-yl)carbamothioyl]-4-propan-2-ylbenzamide (PubChem CID 4310789) has the molecular formula C16H22N6OS and a molecular weight of 346.46 g/mol. Its IUPAC name is N-[(2-butyltetrazol-5-yl)carbamothioyl]-4-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-[(2-butyltetrazol-5-yl)carbamothioyl]-4-propan-2-ylbenzamide
PubChem CID4310789
Molecular FormulaC16H22N6OS
Molecular Weight346.46 g/mol
Exact Mass346.16
IUPAC NameN-[(2-butyltetrazol-5-yl)carbamothioyl]-4-propan-2-ylbenzamide
SMILESCCCCn1nnc(NC(=S)NC(=O)c2ccc(C(C)C)cc2)n1
InChIInChI=1S/C16H22N6OS/c1-4-5-10-22-20-15(19-21-22)18-16(24)17-14(23)13-8-6-12(7-9-13)11(2)3/h6-9,11H,4-5,10H2,1-3H3,(H2,17,18,20,23,24)
InChIKeyZOJCHGNYKAPMTO-UHFFFAOYSA-N
XLogP2.72
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide
CID 959838
N-[(2-butyltetrazol-5-yl)carbamothioyl]-4-phenylmethoxybenzamide
CID 3422099
4-(2-methylpropoxy)-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide
CID 3338877
4-chloro-N-[[2-(2-methylpropyl)tetrazol-5-yl]carbamothioyl]benzamide
CID 17099345
N-[(2-butyltetrazol-5-yl)carbamothioyl]-2-methoxybenzamide
CID 4203974
N-[(2-butyltetrazol-5-yl)carbamothioyl]-2-(4-chlorophenyl)acetamide
CID 9185003
N-[(2-butyltetrazol-5-yl)carbamothioyl]hexanamide
CID 3514841
N-[(2-ethyltetrazol-5-yl)carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 9184933
3-propan-2-yloxy-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide
CID 969050
N-[[4-(butylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-ylbenzamide
CID 17195442
3,4,5-triethoxy-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide
CID 5109132
3-butan-2-yloxy-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide
CID 3338872

Frequently Asked Questions

What is the IUPAC name of N-[(2-butyltetrazol-5-yl)carbamothioyl]-4-propan-2-ylbenzamide?
The IUPAC name of N-[(2-butyltetrazol-5-yl)carbamothioyl]-4-propan-2-ylbenzamide (CID 4310789) is N-[(2-butyltetrazol-5-yl)carbamothioyl]-4-propan-2-ylbenzamide.
What is the SMILES notation for N-[(2-butyltetrazol-5-yl)carbamothioyl]-4-propan-2-ylbenzamide?
The canonical SMILES for N-[(2-butyltetrazol-5-yl)carbamothioyl]-4-propan-2-ylbenzamide is CCCCn1nnc(NC(=S)NC(=O)c2ccc(C(C)C)cc2)n1.
What is the InChIKey of N-[(2-butyltetrazol-5-yl)carbamothioyl]-4-propan-2-ylbenzamide?
The InChIKey is ZOJCHGNYKAPMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6OS/c1-4-5-10-22-20-15(19-21-22)18-16(24)17-14(23)13-8-6-12(7-9-13)11(2)3/h6-9,11H,4-5,10H2,1-3H3,(H2,17,18,20,23,24).
What are the key properties of N-[(2-butyltetrazol-5-yl)carbamothioyl]-4-propan-2-ylbenzamide?
N-[(2-butyltetrazol-5-yl)carbamothioyl]-4-propan-2-ylbenzamide has a molecular weight of 346.46 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-butyltetrazol-5-yl)carbamothioyl]-4-propan-2-ylbenzamide is sourced from PubChem (CID 4310789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).