N-[4-(dimethylamino)phenyl]-4-(1-methyltetrazol-5-yl)sulfanylbutanamide

C14H20N6OS — CID 3062255

IUPACN-[4-(dimethylamino)phenyl]-4-(1-methyltetrazol-5-yl)sulfanylbutanamide
SMILESCN(C)c1ccc(NC(=O)CCCSc2nnnn2C)cc1
InChIInChI=1S/C14H20N6OS/c1-19(2)12-8-6-11(7-9-12)15-13(21)5-4-10-22-14-16-17-18-20(14)3/h6-9H,4-5,10H2,1-3H3,(H,15,21)
InChIKeyWKLKPZAMTNLNQV-UHFFFAOYSA-N
MW320.42 g/mol
LogP1.79
Rot. Bonds7

About N-[4-(dimethylamino)phenyl]-4-(1-methyltetrazol-5-yl)sulfanylbutanamide

N-[4-(dimethylamino)phenyl]-4-(1-methyltetrazol-5-yl)sulfanylbutanamide (PubChem CID 3062255) has the molecular formula C14H20N6OS and a molecular weight of 320.42 g/mol. Its IUPAC name is N-[4-(dimethylamino)phenyl]-4-(1-methyltetrazol-5-yl)sulfanylbutanamide.

Molecular Properties

Compound NameN-[4-(dimethylamino)phenyl]-4-(1-methyltetrazol-5-yl)sulfanylbutanamide
PubChem CID3062255
Molecular FormulaC14H20N6OS
Molecular Weight320.42 g/mol
Exact Mass320.14
IUPAC NameN-[4-(dimethylamino)phenyl]-4-(1-methyltetrazol-5-yl)sulfanylbutanamide
SMILESCN(C)c1ccc(NC(=O)CCCSc2nnnn2C)cc1
InChIInChI=1S/C14H20N6OS/c1-19(2)12-8-6-11(7-9-12)15-13(21)5-4-10-22-14-16-17-18-20(14)3/h6-9H,4-5,10H2,1-3H3,(H,15,21)
InChIKeyWKLKPZAMTNLNQV-UHFFFAOYSA-N
XLogP1.79
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)phenyl]-4-(1-methyltetrazol-5-yl)sulfanylbutanamide?
The IUPAC name of N-[4-(dimethylamino)phenyl]-4-(1-methyltetrazol-5-yl)sulfanylbutanamide (CID 3062255) is N-[4-(dimethylamino)phenyl]-4-(1-methyltetrazol-5-yl)sulfanylbutanamide.
What is the SMILES notation for N-[4-(dimethylamino)phenyl]-4-(1-methyltetrazol-5-yl)sulfanylbutanamide?
The canonical SMILES for N-[4-(dimethylamino)phenyl]-4-(1-methyltetrazol-5-yl)sulfanylbutanamide is CN(C)c1ccc(NC(=O)CCCSc2nnnn2C)cc1.
What is the InChIKey of N-[4-(dimethylamino)phenyl]-4-(1-methyltetrazol-5-yl)sulfanylbutanamide?
The InChIKey is WKLKPZAMTNLNQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6OS/c1-19(2)12-8-6-11(7-9-12)15-13(21)5-4-10-22-14-16-17-18-20(14)3/h6-9H,4-5,10H2,1-3H3,(H,15,21).
What are the key properties of N-[4-(dimethylamino)phenyl]-4-(1-methyltetrazol-5-yl)sulfanylbutanamide?
N-[4-(dimethylamino)phenyl]-4-(1-methyltetrazol-5-yl)sulfanylbutanamide has a molecular weight of 320.42 g/mol, XLogP of 1.79, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylamino)phenyl]-4-(1-methyltetrazol-5-yl)sulfanylbutanamide is sourced from PubChem (CID 3062255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).