3-N-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethyl]-4-N-methyl-1-oxo-1,2,5-thiadiazole-3,4-diamine

C13H21N5OS3 — CID 15961204

IUPAC3-N-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethyl]-4-N-methyl-1-oxo-1,2,5-thiadiazole-3,4-diamine
SMILESCNC1=NS(=O)N=C1NCCSCc1ccc(CN(C)C)s1
InChIInChI=1S/C13H21N5OS3/c1-14-12-13(17-22(19)16-12)15-6-7-20-9-11-5-4-10(21-11)8-18(2)3/h4-5H,6-9H2,1-3H3,(H,14,16)(H,15,17)
InChIKeyLZENQKZGQOABJT-UHFFFAOYSA-N
MW359.55 g/mol
LogP1.24
Rot. Bonds7

About 3-N-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethyl]-4-N-methyl-1-oxo-1,2,5-thiadiazole-3,4-diamine

3-N-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethyl]-4-N-methyl-1-oxo-1,2,5-thiadiazole-3,4-diamine (PubChem CID 15961204) has the molecular formula C13H21N5OS3 and a molecular weight of 359.55 g/mol. Its IUPAC name is 3-N-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethyl]-4-N-methyl-1-oxo-1,2,5-thiadiazole-3,4-diamine.

Molecular Properties

Compound Name3-N-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethyl]-4-N-methyl-1-oxo-1,2,5-thiadiazole-3,4-diamine
PubChem CID15961204
Molecular FormulaC13H21N5OS3
Molecular Weight359.55 g/mol
Exact Mass359.09
IUPAC Name3-N-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethyl]-4-N-methyl-1-oxo-1,2,5-thiadiazole-3,4-diamine
SMILESCNC1=NS(=O)N=C1NCCSCc1ccc(CN(C)C)s1
InChIInChI=1S/C13H21N5OS3/c1-14-12-13(17-22(19)16-12)15-6-7-20-9-11-5-4-10(21-11)8-18(2)3/h4-5H,6-9H2,1-3H3,(H,14,16)(H,15,17)
InChIKeyLZENQKZGQOABJT-UHFFFAOYSA-N
XLogP1.24
TPSA69.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.55
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-N-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethyl]-4-N-methyl-1-oxo-1,2,5-thiadiazole-3,4-diamine with MolForge

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Related Compounds

2-(Thiophen-2-yl)-4,5-dihydro-1H-imidazole
CID 12333190
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CID 14964720
N,N-dimethyl-1-[5-[2-[(4-methylimino-1,1-dioxo-1,2,5-thiadiazolidin-3-ylidene)amino]ethylsulfanylmethyl]thiophen-2-yl]methanamine
CID 135702446
N-(thiophen-2-ylmethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride
CID 12280903
4-[2-[[5-[(Dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethylimino]-1-oxido-1,2,5-thiadiazol-1-ium-3-amine
CID 136023348
N,N-Dimethyl-N'-(thien-2-ylmethyl)ethane-1,2-diamine
CID 3154216
N'-cyano-3-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]propanimidamide
CID 13136107
2-Thiophen-2-yl-1,4,7,10-tetrazacyclododecane
CID 44453742
N,N-diethyl-N'-(thien-2-ylmethyl)ethane-1,2-diamine
CID 4719996
N-[2-(diethylamino)ethyl]-N-[(5-methyl-2-thienyl)methyl]amine
CID 4720465
2-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-1,3-diethylguanidine
CID 52504091
2-methyl-1-(2-piperidin-1-ylethyl)-3-[(1S)-1-thiophen-2-ylethyl]guanidine
CID 97317002

Frequently Asked Questions

What is the IUPAC name of 3-N-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethyl]-4-N-methyl-1-oxo-1,2,5-thiadiazole-3,4-diamine?
The IUPAC name of 3-N-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethyl]-4-N-methyl-1-oxo-1,2,5-thiadiazole-3,4-diamine (CID 15961204) is 3-N-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethyl]-4-N-methyl-1-oxo-1,2,5-thiadiazole-3,4-diamine.
What is the SMILES notation for 3-N-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethyl]-4-N-methyl-1-oxo-1,2,5-thiadiazole-3,4-diamine?
The canonical SMILES for 3-N-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethyl]-4-N-methyl-1-oxo-1,2,5-thiadiazole-3,4-diamine is CNC1=NS(=O)N=C1NCCSCc1ccc(CN(C)C)s1.
What is the InChIKey of 3-N-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethyl]-4-N-methyl-1-oxo-1,2,5-thiadiazole-3,4-diamine?
The InChIKey is LZENQKZGQOABJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5OS3/c1-14-12-13(17-22(19)16-12)15-6-7-20-9-11-5-4-10(21-11)8-18(2)3/h4-5H,6-9H2,1-3H3,(H,14,16)(H,15,17).
What are the key properties of 3-N-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethyl]-4-N-methyl-1-oxo-1,2,5-thiadiazole-3,4-diamine?
3-N-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethyl]-4-N-methyl-1-oxo-1,2,5-thiadiazole-3,4-diamine has a molecular weight of 359.55 g/mol, XLogP of 1.24, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[2-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]ethyl]-4-N-methyl-1-oxo-1,2,5-thiadiazole-3,4-diamine is sourced from PubChem (CID 15961204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).