4-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethylamino]-1,2,5-thiadiazol-3-one

C11H17N5OS3 — CID 56981196

IUPAC4-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethylamino]-1,2,5-thiadiazol-3-one
SMILESCN(C)Cc1nc(CSCCNc2ns[nH]c2=O)cs1
InChIInChI=1S/C11H17N5OS3/c1-16(2)5-9-13-8(7-19-9)6-18-4-3-12-10-11(17)15-20-14-10/h7H,3-6H2,1-2H3,(H,12,14)(H,15,17)
InChIKeyPJSQGFYTLSBYJS-UHFFFAOYSA-N
MW331.49 g/mol
LogP1.69
Rot. Bonds8

About 4-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethylamino]-1,2,5-thiadiazol-3-one

4-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethylamino]-1,2,5-thiadiazol-3-one (PubChem CID 56981196) has the molecular formula C11H17N5OS3 and a molecular weight of 331.49 g/mol. Its IUPAC name is 4-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethylamino]-1,2,5-thiadiazol-3-one.

Molecular Properties

Compound Name4-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethylamino]-1,2,5-thiadiazol-3-one
PubChem CID56981196
Molecular FormulaC11H17N5OS3
Molecular Weight331.49 g/mol
Exact Mass331.06
IUPAC Name4-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethylamino]-1,2,5-thiadiazol-3-one
SMILESCN(C)Cc1nc(CSCCNc2ns[nH]c2=O)cs1
InChIInChI=1S/C11H17N5OS3/c1-16(2)5-9-13-8(7-19-9)6-18-4-3-12-10-11(17)15-20-14-10/h7H,3-6H2,1-2H3,(H,12,14)(H,15,17)
InChIKeyPJSQGFYTLSBYJS-UHFFFAOYSA-N
XLogP1.69
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.49
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-4-thiomorpholin-4-yl-1,2,5-thiadiazol-3-amine
CID 57054764
1-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethylamino]-2-nitroethenol
CID 129318443
(E)-1-N'-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine;sulfane
CID 173155448
1-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-N,N-dimethylmethanamine
CID 122628208
[N'-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]carbamimidoyl]urea
CID 70552640
methyl 3-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]propanimidate
CID 54572221
1-N'-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-1-N-(2-methoxyethyl)-2-nitroethene-1,1-diamine
CID 70482832
[N'-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]carbamimidoyl]urea;dihydrochloride
CID 70552639
1-N'-cyclopropyl-1-N-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine
CID 70363512
1-N'-[3-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]propyl]-1-N-methyl-2-nitroethene-1,1-diamine
CID 70363301
N-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-4-(1H-pyrazol-4-yl)-1H-pyrazole-5-carboxamide
CID 172890246
N'-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-nitropropanimidamide
CID 57309109

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethylamino]-1,2,5-thiadiazol-3-one?
The IUPAC name of 4-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethylamino]-1,2,5-thiadiazol-3-one (CID 56981196) is 4-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethylamino]-1,2,5-thiadiazol-3-one.
What is the SMILES notation for 4-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethylamino]-1,2,5-thiadiazol-3-one?
The canonical SMILES for 4-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethylamino]-1,2,5-thiadiazol-3-one is CN(C)Cc1nc(CSCCNc2ns[nH]c2=O)cs1.
What is the InChIKey of 4-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethylamino]-1,2,5-thiadiazol-3-one?
The InChIKey is PJSQGFYTLSBYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5OS3/c1-16(2)5-9-13-8(7-19-9)6-18-4-3-12-10-11(17)15-20-14-10/h7H,3-6H2,1-2H3,(H,12,14)(H,15,17).
What are the key properties of 4-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethylamino]-1,2,5-thiadiazol-3-one?
4-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethylamino]-1,2,5-thiadiazol-3-one has a molecular weight of 331.49 g/mol, XLogP of 1.69, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethylamino]-1,2,5-thiadiazol-3-one is sourced from PubChem (CID 56981196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).