1-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]-3-[[5-[(dimethylamino)methyl]-2-methyl-3H-furan-2-yl]sulfanyl]propan-2-ol

C13H23N5O3S2 — CID 173407122

IUPAC1-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]-3-[[5-[(dimethylamino)methyl]-2-methyl-3H-furan-2-yl]sulfanyl]propan-2-ol
SMILESCN(C)CC1=CCC(C)(SCC(O)C/N=c2/[nH][s+]([O-])nc2N)O1
InChIInChI=1S/C13H23N5O3S2/c1-13(5-4-10(21-13)7-18(2)3)22-8-9(19)6-15-12-11(14)16-23(20)17-12/h4,9,19H,5-8H2,1-3H3,(H2,14,16)(H,15,17)
InChIKeyJBLVUQXNNOHFRS-UHFFFAOYSA-N
MW361.49 g/mol
LogP0.30
Rot. Bonds7

About 1-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]-3-[[5-[(dimethylamino)methyl]-2-methyl-3H-furan-2-yl]sulfanyl]propan-2-ol

1-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]-3-[[5-[(dimethylamino)methyl]-2-methyl-3H-furan-2-yl]sulfanyl]propan-2-ol (PubChem CID 173407122) has the molecular formula C13H23N5O3S2 and a molecular weight of 361.49 g/mol. Its IUPAC name is 1-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]-3-[[5-[(dimethylamino)methyl]-2-methyl-3H-furan-2-yl]sulfanyl]propan-2-ol.

Molecular Properties

Compound Name1-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]-3-[[5-[(dimethylamino)methyl]-2-methyl-3H-furan-2-yl]sulfanyl]propan-2-ol
PubChem CID173407122
Molecular FormulaC13H23N5O3S2
Molecular Weight361.49 g/mol
Exact Mass361.12
IUPAC Name1-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]-3-[[5-[(dimethylamino)methyl]-2-methyl-3H-furan-2-yl]sulfanyl]propan-2-ol
SMILESCN(C)CC1=CCC(C)(SCC(O)C/N=c2/[nH][s+]([O-])nc2N)O1
InChIInChI=1S/C13H23N5O3S2/c1-13(5-4-10(21-13)7-18(2)3)22-8-9(19)6-15-12-11(14)16-23(20)17-12/h4,9,19H,5-8H2,1-3H3,(H2,14,16)(H,15,17)
InChIKeyJBLVUQXNNOHFRS-UHFFFAOYSA-N
XLogP0.30
TPSA122.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]-3-[[5-[(dimethylamino)methyl]-2-methyl-3H-furan-2-yl]sulfanyl]propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]-3-[[5-[(dimethylamino)methyl]-2-methyl-3H-furan-2-yl]sulfanyl]propan-2-ol?
The IUPAC name of 1-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]-3-[[5-[(dimethylamino)methyl]-2-methyl-3H-furan-2-yl]sulfanyl]propan-2-ol (CID 173407122) is 1-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]-3-[[5-[(dimethylamino)methyl]-2-methyl-3H-furan-2-yl]sulfanyl]propan-2-ol.
What is the SMILES notation for 1-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]-3-[[5-[(dimethylamino)methyl]-2-methyl-3H-furan-2-yl]sulfanyl]propan-2-ol?
The canonical SMILES for 1-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]-3-[[5-[(dimethylamino)methyl]-2-methyl-3H-furan-2-yl]sulfanyl]propan-2-ol is CN(C)CC1=CCC(C)(SCC(O)C/N=c2/[nH][s+]([O-])nc2N)O1.
What is the InChIKey of 1-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]-3-[[5-[(dimethylamino)methyl]-2-methyl-3H-furan-2-yl]sulfanyl]propan-2-ol?
The InChIKey is JBLVUQXNNOHFRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O3S2/c1-13(5-4-10(21-13)7-18(2)3)22-8-9(19)6-15-12-11(14)16-23(20)17-12/h4,9,19H,5-8H2,1-3H3,(H2,14,16)(H,15,17).
What are the key properties of 1-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]-3-[[5-[(dimethylamino)methyl]-2-methyl-3H-furan-2-yl]sulfanyl]propan-2-ol?
1-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]-3-[[5-[(dimethylamino)methyl]-2-methyl-3H-furan-2-yl]sulfanyl]propan-2-ol has a molecular weight of 361.49 g/mol, XLogP of 0.30, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]-3-[[5-[(dimethylamino)methyl]-2-methyl-3H-furan-2-yl]sulfanyl]propan-2-ol is sourced from PubChem (CID 173407122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).