N-[(E)-(1-pentylindol-3-yl)methylideneamino]-1,3,4-thiadiazol-2-amine

C16H19N5S — CID 74763086

IUPACN-[(E)-(1-pentylindol-3-yl)methylideneamino]-1,3,4-thiadiazol-2-amine
SMILESCCCCCn1cc(/C=N/Nc2nncs2)c2ccccc21
InChIInChI=1S/C16H19N5S/c1-2-3-6-9-21-11-13(14-7-4-5-8-15(14)21)10-17-19-16-20-18-12-22-16/h4-5,7-8,10-12H,2-3,6,9H2,1H3,(H,19,20)/b17-10+
InChIKeyLDCYALQRTOCIAS-LICLKQGHSA-N
MW313.43 g/mol
LogP4.13
Rot. Bonds7

About N-[(E)-(1-pentylindol-3-yl)methylideneamino]-1,3,4-thiadiazol-2-amine

N-[(E)-(1-pentylindol-3-yl)methylideneamino]-1,3,4-thiadiazol-2-amine (PubChem CID 74763086) has the molecular formula C16H19N5S and a molecular weight of 313.43 g/mol. Its IUPAC name is N-[(E)-(1-pentylindol-3-yl)methylideneamino]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[(E)-(1-pentylindol-3-yl)methylideneamino]-1,3,4-thiadiazol-2-amine
PubChem CID74763086
Molecular FormulaC16H19N5S
Molecular Weight313.43 g/mol
Exact Mass313.14
IUPAC NameN-[(E)-(1-pentylindol-3-yl)methylideneamino]-1,3,4-thiadiazol-2-amine
SMILESCCCCCn1cc(/C=N/Nc2nncs2)c2ccccc21
InChIInChI=1S/C16H19N5S/c1-2-3-6-9-21-11-13(14-7-4-5-8-15(14)21)10-17-19-16-20-18-12-22-16/h4-5,7-8,10-12H,2-3,6,9H2,1H3,(H,19,20)/b17-10+
InChIKeyLDCYALQRTOCIAS-LICLKQGHSA-N
XLogP4.13
TPSA55.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(1-pentylindol-3-yl)methylideneamino]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[(E)-(1-pentylindol-3-yl)methylideneamino]-1,3,4-thiadiazol-2-amine (CID 74763086) is N-[(E)-(1-pentylindol-3-yl)methylideneamino]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[(E)-(1-pentylindol-3-yl)methylideneamino]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[(E)-(1-pentylindol-3-yl)methylideneamino]-1,3,4-thiadiazol-2-amine is CCCCCn1cc(/C=N/Nc2nncs2)c2ccccc21.
What is the InChIKey of N-[(E)-(1-pentylindol-3-yl)methylideneamino]-1,3,4-thiadiazol-2-amine?
The InChIKey is LDCYALQRTOCIAS-LICLKQGHSA-N. The full InChI is InChI=1S/C16H19N5S/c1-2-3-6-9-21-11-13(14-7-4-5-8-15(14)21)10-17-19-16-20-18-12-22-16/h4-5,7-8,10-12H,2-3,6,9H2,1H3,(H,19,20)/b17-10+.
What are the key properties of N-[(E)-(1-pentylindol-3-yl)methylideneamino]-1,3,4-thiadiazol-2-amine?
N-[(E)-(1-pentylindol-3-yl)methylideneamino]-1,3,4-thiadiazol-2-amine has a molecular weight of 313.43 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(1-pentylindol-3-yl)methylideneamino]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 74763086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).