3,4,5-triethoxy-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide

C18H26N6O4S — CID 5109132

IUPAC3,4,5-triethoxy-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide
SMILESCCCn1nnc(NC(=S)NC(=O)c2cc(OCC)c(OCC)c(OCC)c2)n1
InChIInChI=1S/C18H26N6O4S/c1-5-9-24-22-17(21-23-24)20-18(29)19-16(25)12-10-13(26-6-2)15(28-8-4)14(11-12)27-7-3/h10-11H,5-9H2,1-4H3,(H2,19,20,22,25,29)
InChIKeyQOZDZVOJUNXNHJ-UHFFFAOYSA-N
MW422.51 g/mol
LogP2.41
Rot. Bonds10

About 3,4,5-triethoxy-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide

3,4,5-triethoxy-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide (PubChem CID 5109132) has the molecular formula C18H26N6O4S and a molecular weight of 422.51 g/mol. Its IUPAC name is 3,4,5-triethoxy-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide.

Molecular Properties

Compound Name3,4,5-triethoxy-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide
PubChem CID5109132
Molecular FormulaC18H26N6O4S
Molecular Weight422.51 g/mol
Exact Mass422.17
IUPAC Name3,4,5-triethoxy-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide
SMILESCCCn1nnc(NC(=S)NC(=O)c2cc(OCC)c(OCC)c(OCC)c2)n1
InChIInChI=1S/C18H26N6O4S/c1-5-9-24-22-17(21-23-24)20-18(29)19-16(25)12-10-13(26-6-2)15(28-8-4)14(11-12)27-7-3/h10-11H,5-9H2,1-4H3,(H2,19,20,22,25,29)
InChIKeyQOZDZVOJUNXNHJ-UHFFFAOYSA-N
XLogP2.41
TPSA112.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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
4-(2-methylpropoxy)-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide
CID 3338877
3-propan-2-yloxy-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide
CID 969050
3-butan-2-yloxy-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide
CID 3338872
N-[(2-butyltetrazol-5-yl)carbamothioyl]-4-propan-2-ylbenzamide
CID 4310789
N-[(2-butyltetrazol-5-yl)carbamothioyl]-4-phenylmethoxybenzamide
CID 3422099
N-[(4-acetamidophenyl)carbamothioyl]-3,4,5-triethoxybenzamide
CID 2899704
dimethyl 5-[(3,4,5-triethoxybenzoyl)carbamothioylamino]benzene-1,3-dicarboxylate
CID 3951324
N-[[4-(diethylamino)phenyl]carbamothioyl]-3,4,5-triethoxybenzamide
CID 3486164
N-[(3,4-dichlorophenyl)carbamothioyl]-3,4,5-triethoxybenzamide
CID 3561534
N-[(2-butyltetrazol-5-yl)carbamothioyl]-2-methoxybenzamide
CID 4203974
N-[(2-ethyltetrazol-5-yl)carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 9184933

Frequently Asked Questions

What is the IUPAC name of 3,4,5-triethoxy-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide?
The IUPAC name of 3,4,5-triethoxy-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide (CID 5109132) is 3,4,5-triethoxy-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide.
What is the SMILES notation for 3,4,5-triethoxy-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide?
The canonical SMILES for 3,4,5-triethoxy-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide is CCCn1nnc(NC(=S)NC(=O)c2cc(OCC)c(OCC)c(OCC)c2)n1.
What is the InChIKey of 3,4,5-triethoxy-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide?
The InChIKey is QOZDZVOJUNXNHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O4S/c1-5-9-24-22-17(21-23-24)20-18(29)19-16(25)12-10-13(26-6-2)15(28-8-4)14(11-12)27-7-3/h10-11H,5-9H2,1-4H3,(H2,19,20,22,25,29).
What are the key properties of 3,4,5-triethoxy-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide?
3,4,5-triethoxy-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide has a molecular weight of 422.51 g/mol, XLogP of 2.41, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-triethoxy-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide is sourced from PubChem (CID 5109132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).