N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide

C12H21N5O3S2 — CID 4834658

IUPACN-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
SMILESCC(C)CN(C(=O)CSc1nnnn1C)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H21N5O3S2/c1-9(2)6-17(10-4-5-22(19,20)8-10)11(18)7-21-12-13-14-15-16(12)3/h9-10H,4-8H2,1-3H3
InChIKeyURVCJAUHLCELRH-UHFFFAOYSA-N
MW347.47 g/mol
LogP-0.03
Rot. Bonds6

About N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide

N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide (PubChem CID 4834658) has the molecular formula C12H21N5O3S2 and a molecular weight of 347.47 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
PubChem CID4834658
Molecular FormulaC12H21N5O3S2
Molecular Weight347.47 g/mol
Exact Mass347.11
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
SMILESCC(C)CN(C(=O)CSc1nnnn1C)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H21N5O3S2/c1-9(2)6-17(10-4-5-22(19,20)8-10)11(18)7-21-12-13-14-15-16(12)3/h9-10H,4-8H2,1-3H3
InChIKeyURVCJAUHLCELRH-UHFFFAOYSA-N
XLogP-0.03
TPSA98.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.47
LogP ≤ 5-0.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide (CID 4834658) is N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide is CC(C)CN(C(=O)CSc1nnnn1C)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide?
The InChIKey is URVCJAUHLCELRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O3S2/c1-9(2)6-17(10-4-5-22(19,20)8-10)11(18)7-21-12-13-14-15-16(12)3/h9-10H,4-8H2,1-3H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide?
N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide has a molecular weight of 347.47 g/mol, XLogP of -0.03, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide is sourced from PubChem (CID 4834658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).