5-bromo-N-[(1-propyltetrazol-5-yl)carbamothioyl]naphthalene-1-carboxamide

C16H15BrN6OS — CID 4500954

IUPAC5-bromo-N-[(1-propyltetrazol-5-yl)carbamothioyl]naphthalene-1-carboxamide
SMILESCCCn1nnnc1NC(=S)NC(=O)c1cccc2c(Br)cccc12
InChIInChI=1S/C16H15BrN6OS/c1-2-9-23-15(20-21-22-23)19-16(25)18-14(24)12-7-3-6-11-10(12)5-4-8-13(11)17/h3-8H,2,9H2,1H3,(H2,18,19,20,22,24,25)
InChIKeyZLJAAYXCQRYHTM-UHFFFAOYSA-N
MW419.31 g/mol
LogP3.13
Rot. Bonds4

About 5-bromo-N-[(1-propyltetrazol-5-yl)carbamothioyl]naphthalene-1-carboxamide

5-bromo-N-[(1-propyltetrazol-5-yl)carbamothioyl]naphthalene-1-carboxamide (PubChem CID 4500954) has the molecular formula C16H15BrN6OS and a molecular weight of 419.31 g/mol. Its IUPAC name is 5-bromo-N-[(1-propyltetrazol-5-yl)carbamothioyl]naphthalene-1-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[(1-propyltetrazol-5-yl)carbamothioyl]naphthalene-1-carboxamide
PubChem CID4500954
Molecular FormulaC16H15BrN6OS
Molecular Weight419.31 g/mol
Exact Mass418.02
IUPAC Name5-bromo-N-[(1-propyltetrazol-5-yl)carbamothioyl]naphthalene-1-carboxamide
SMILESCCCn1nnnc1NC(=S)NC(=O)c1cccc2c(Br)cccc12
InChIInChI=1S/C16H15BrN6OS/c1-2-9-23-15(20-21-22-23)19-16(25)18-14(24)12-7-3-6-11-10(12)5-4-8-13(11)17/h3-8H,2,9H2,1H3,(H2,18,19,20,22,24,25)
InChIKeyZLJAAYXCQRYHTM-UHFFFAOYSA-N
XLogP3.13
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.31
LogP ≤ 53.13
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

2-chloro-N-[(1-propyltetrazol-5-yl)carbamothioyl]benzamide
CID 960258
4-methyl-N-[(1-propyltetrazol-5-yl)carbamothioyl]benzamide
CID 960237
5-bromo-N-(1-methyltetrazol-5-yl)naphthalene-1-carboxamide
CID 925603
2-chloro-5-nitro-N-[(1-propyltetrazol-5-yl)carbamothioyl]benzamide
CID 4502180
4-[(2S)-butan-2-yl]oxy-N-[(1-propyltetrazol-5-yl)carbamothioyl]benzamide
CID 40616842
3-(3,5-dibromo-2-methoxyphenyl)-N-[(1-propyltetrazol-5-yl)carbamothioyl]prop-2-enamide
CID 4501921
3-bromo-4-methoxy-N-(1-propyltetrazol-5-yl)benzamide
CID 960223
5-bromo-N-[(3-bromo-4-hydroxy-5-methylphenyl)carbamothioyl]naphthalene-1-carboxamide
CID 91674612
5-bromo-N-[(3,5-dichlorophenyl)carbamothioyl]naphthalene-1-carboxamide
CID 2202028
5-bromo-N-[(4-bromo-2-methylphenyl)carbamothioyl]naphthalene-1-carboxamide
CID 17112344
5-bromo-N-[(2-hydroxy-4,5-dimethylphenyl)carbamothioyl]naphthalene-1-carboxamide
CID 1345965
5-bromo-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]naphthalene-1-carboxamide
CID 17314369

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(1-propyltetrazol-5-yl)carbamothioyl]naphthalene-1-carboxamide?
The IUPAC name of 5-bromo-N-[(1-propyltetrazol-5-yl)carbamothioyl]naphthalene-1-carboxamide (CID 4500954) is 5-bromo-N-[(1-propyltetrazol-5-yl)carbamothioyl]naphthalene-1-carboxamide.
What is the SMILES notation for 5-bromo-N-[(1-propyltetrazol-5-yl)carbamothioyl]naphthalene-1-carboxamide?
The canonical SMILES for 5-bromo-N-[(1-propyltetrazol-5-yl)carbamothioyl]naphthalene-1-carboxamide is CCCn1nnnc1NC(=S)NC(=O)c1cccc2c(Br)cccc12.
What is the InChIKey of 5-bromo-N-[(1-propyltetrazol-5-yl)carbamothioyl]naphthalene-1-carboxamide?
The InChIKey is ZLJAAYXCQRYHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN6OS/c1-2-9-23-15(20-21-22-23)19-16(25)18-14(24)12-7-3-6-11-10(12)5-4-8-13(11)17/h3-8H,2,9H2,1H3,(H2,18,19,20,22,24,25).
What are the key properties of 5-bromo-N-[(1-propyltetrazol-5-yl)carbamothioyl]naphthalene-1-carboxamide?
5-bromo-N-[(1-propyltetrazol-5-yl)carbamothioyl]naphthalene-1-carboxamide has a molecular weight of 419.31 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(1-propyltetrazol-5-yl)carbamothioyl]naphthalene-1-carboxamide is sourced from PubChem (CID 4500954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).