N,N-diethyl-4-(1-methyltetrazol-5-yl)sulfanylbutanamide

C10H19N5OS — CID 12818552

IUPACN,N-diethyl-4-(1-methyltetrazol-5-yl)sulfanylbutanamide
SMILESCCN(CC)C(=O)CCCSc1nnnn1C
InChIInChI=1S/C10H19N5OS/c1-4-15(5-2)9(16)7-6-8-17-10-11-12-13-14(10)3/h4-8H2,1-3H3
InChIKeySBCMVHSNXSOQBL-UHFFFAOYSA-N
MW257.36 g/mol
LogP0.95
Rot. Bonds7

About N,N-diethyl-4-(1-methyltetrazol-5-yl)sulfanylbutanamide

N,N-diethyl-4-(1-methyltetrazol-5-yl)sulfanylbutanamide (PubChem CID 12818552) has the molecular formula C10H19N5OS and a molecular weight of 257.36 g/mol. Its IUPAC name is N,N-diethyl-4-(1-methyltetrazol-5-yl)sulfanylbutanamide.

Molecular Properties

Compound NameN,N-diethyl-4-(1-methyltetrazol-5-yl)sulfanylbutanamide
PubChem CID12818552
Molecular FormulaC10H19N5OS
Molecular Weight257.36 g/mol
Exact Mass257.13
IUPAC NameN,N-diethyl-4-(1-methyltetrazol-5-yl)sulfanylbutanamide
SMILESCCN(CC)C(=O)CCCSc1nnnn1C
InChIInChI=1S/C10H19N5OS/c1-4-15(5-2)9(16)7-6-8-17-10-11-12-13-14(10)3/h4-8H2,1-3H3
InChIKeySBCMVHSNXSOQBL-UHFFFAOYSA-N
XLogP0.95
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-(1-methyltetrazol-5-yl)sulfanylbutanamide?
The IUPAC name of N,N-diethyl-4-(1-methyltetrazol-5-yl)sulfanylbutanamide (CID 12818552) is N,N-diethyl-4-(1-methyltetrazol-5-yl)sulfanylbutanamide.
What is the SMILES notation for N,N-diethyl-4-(1-methyltetrazol-5-yl)sulfanylbutanamide?
The canonical SMILES for N,N-diethyl-4-(1-methyltetrazol-5-yl)sulfanylbutanamide is CCN(CC)C(=O)CCCSc1nnnn1C.
What is the InChIKey of N,N-diethyl-4-(1-methyltetrazol-5-yl)sulfanylbutanamide?
The InChIKey is SBCMVHSNXSOQBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N5OS/c1-4-15(5-2)9(16)7-6-8-17-10-11-12-13-14(10)3/h4-8H2,1-3H3.
What are the key properties of N,N-diethyl-4-(1-methyltetrazol-5-yl)sulfanylbutanamide?
N,N-diethyl-4-(1-methyltetrazol-5-yl)sulfanylbutanamide has a molecular weight of 257.36 g/mol, XLogP of 0.95, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-(1-methyltetrazol-5-yl)sulfanylbutanamide is sourced from PubChem (CID 12818552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).