N-[(3S)-1,1-dioxothiolan-3-yl]-2-(1-methyltetrazol-5-yl)sulfanyl-N-propylacetamide

C11H19N5O3S2 — CID 6599615

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-2-(1-methyltetrazol-5-yl)sulfanyl-N-propylacetamide
SMILESCCCN(C(=O)CSc1nnnn1C)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C11H19N5O3S2/c1-3-5-16(9-4-6-21(18,19)8-9)10(17)7-20-11-12-13-14-15(11)2/h9H,3-8H2,1-2H3/t9-/m0/s1
InChIKeyDEYQTCHAOSYGQV-VIFPVBQESA-N
MW333.44 g/mol
LogP-0.27
Rot. Bonds6

About N-[(3S)-1,1-dioxothiolan-3-yl]-2-(1-methyltetrazol-5-yl)sulfanyl-N-propylacetamide

N-[(3S)-1,1-dioxothiolan-3-yl]-2-(1-methyltetrazol-5-yl)sulfanyl-N-propylacetamide (PubChem CID 6599615) has the molecular formula C11H19N5O3S2 and a molecular weight of 333.44 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-2-(1-methyltetrazol-5-yl)sulfanyl-N-propylacetamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-2-(1-methyltetrazol-5-yl)sulfanyl-N-propylacetamide
PubChem CID6599615
Molecular FormulaC11H19N5O3S2
Molecular Weight333.44 g/mol
Exact Mass333.09
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-2-(1-methyltetrazol-5-yl)sulfanyl-N-propylacetamide
SMILESCCCN(C(=O)CSc1nnnn1C)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C11H19N5O3S2/c1-3-5-16(9-4-6-21(18,19)8-9)10(17)7-20-11-12-13-14-15(11)2/h9H,3-8H2,1-2H3/t9-/m0/s1
InChIKeyDEYQTCHAOSYGQV-VIFPVBQESA-N
XLogP-0.27
TPSA98.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 5-0.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 16306227
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide
CID 16318090
N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 4838036
N-(1,1-dioxothiolan-3-yl)-2-(1-methyltetrazol-5-yl)sulfanyl-N-propylacetamide
CID 4839537
N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 16308489
N-(1,1-dioxothiolan-3-yl)-2-(1-ethyltetrazol-5-yl)sulfanyl-N-methylacetamide
CID 16309119
N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 4834658
N-(1,1-Dioxidotetrahydrothiophen-3-yl)-N-ethyl-2-((1-methyl-1H-tetrazol-5-yl)thio)acetamide
CID 16317486
N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 16273137
2-(1-Methyltetrazol-5-yl)sulfonyl-1-pyrrolidin-1-ylethanone
CID 172447871
N,N-diethyl-2-(1-methyltetrazol-5-yl)sulfonylacetamide
CID 172450639
N-cyclopentyl-2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 16297824

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-2-(1-methyltetrazol-5-yl)sulfanyl-N-propylacetamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-2-(1-methyltetrazol-5-yl)sulfanyl-N-propylacetamide (CID 6599615) is N-[(3S)-1,1-dioxothiolan-3-yl]-2-(1-methyltetrazol-5-yl)sulfanyl-N-propylacetamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-2-(1-methyltetrazol-5-yl)sulfanyl-N-propylacetamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-2-(1-methyltetrazol-5-yl)sulfanyl-N-propylacetamide is CCCN(C(=O)CSc1nnnn1C)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-2-(1-methyltetrazol-5-yl)sulfanyl-N-propylacetamide?
The InChIKey is DEYQTCHAOSYGQV-VIFPVBQESA-N. The full InChI is InChI=1S/C11H19N5O3S2/c1-3-5-16(9-4-6-21(18,19)8-9)10(17)7-20-11-12-13-14-15(11)2/h9H,3-8H2,1-2H3/t9-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-2-(1-methyltetrazol-5-yl)sulfanyl-N-propylacetamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(1-methyltetrazol-5-yl)sulfanyl-N-propylacetamide has a molecular weight of 333.44 g/mol, XLogP of -0.27, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxothiolan-3-yl]-2-(1-methyltetrazol-5-yl)sulfanyl-N-propylacetamide is sourced from PubChem (CID 6599615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).