N-(thiophen-2-ylmethyl)-N',N'-bis[3-(thiophen-2-ylmethylamino)propyl]propane-1,3-diamine

C24H36N4S3 — CID 139086263

IUPACN-(thiophen-2-ylmethyl)-N',N'-bis[3-(thiophen-2-ylmethylamino)propyl]propane-1,3-diamine
SMILESc1csc(CNCCCN(CCCNCc2cccs2)CCCNCc2cccs2)c1
InChIInChI=1S/C24H36N4S3/c1-7-22(29-16-1)19-25-10-4-13-28(14-5-11-26-20-23-8-2-17-30-23)15-6-12-27-21-24-9-3-18-31-24/h1-3,7-9,16-18,25-27H,4-6,10-15,19-21H2
InChIKeyCMZVCBHSUAHDQW-UHFFFAOYSA-N
MW476.78 g/mol
LogP5.01
Rot. Bonds18

About N-(thiophen-2-ylmethyl)-N',N'-bis[3-(thiophen-2-ylmethylamino)propyl]propane-1,3-diamine

N-(thiophen-2-ylmethyl)-N',N'-bis[3-(thiophen-2-ylmethylamino)propyl]propane-1,3-diamine (PubChem CID 139086263) has the molecular formula C24H36N4S3 and a molecular weight of 476.78 g/mol. Its IUPAC name is N-(thiophen-2-ylmethyl)-N',N'-bis[3-(thiophen-2-ylmethylamino)propyl]propane-1,3-diamine.

Molecular Properties

Compound NameN-(thiophen-2-ylmethyl)-N',N'-bis[3-(thiophen-2-ylmethylamino)propyl]propane-1,3-diamine
PubChem CID139086263
Molecular FormulaC24H36N4S3
Molecular Weight476.78 g/mol
Exact Mass476.21
IUPAC NameN-(thiophen-2-ylmethyl)-N',N'-bis[3-(thiophen-2-ylmethylamino)propyl]propane-1,3-diamine
SMILESc1csc(CNCCCN(CCCNCc2cccs2)CCCNCc2cccs2)c1
InChIInChI=1S/C24H36N4S3/c1-7-22(29-16-1)19-25-10-4-13-28(14-5-11-26-20-23-8-2-17-30-23)15-6-12-27-21-24-9-3-18-31-24/h1-3,7-9,16-18,25-27H,4-6,10-15,19-21H2
InChIKeyCMZVCBHSUAHDQW-UHFFFAOYSA-N
XLogP5.01
TPSA39.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.78
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Bis((thiophen-2-yl)methyl)amine
CID 252453
Di-2-thenylamine hydrochloride
CID 24212013
N'-[3-(thiophen-2-ylmethylamino)propyl]octane-1,8-diamine
CID 76324403
N,N'-bis[3-(thiophen-2-ylmethylamino)propyl]heptane-1,7-diamine;tetrahydrochloride
CID 14791339
[ethyl(thiophen-2-ylmethyl)carbamothioyl]sulfanyl N-ethyl-N-(thiophen-2-ylmethyl)carbamodithioate
CID 168679325
N'-(thiophen-2-ylmethyl)-N-[2-[2-[6-(thiophen-2-ylmethylamino)hexylamino]ethyldisulfanyl]ethyl]hexane-1,6-diamine;tetrahydrochloride
CID 13500957
N'-(thiophen-2-ylmethyl)dodecane-1,12-diamine
CID 76313526
N-(3-aminopropyl)-N'-[3-(thiophen-2-ylmethylamino)propyl]butane-1,4-diamine
CID 76324406
N~1~,N~2~-bis(2-thienylmethyl)-1,2-ethanediamine
CID 450351
1-[[5-(1,4,8,11-Tetrazacyclotetradec-1-ylmethyl)-2-thienyl]methyl]-1,4,8,11-tetrazacyclotetradecane
CID 503772
Mdl 29431
CID 192499
N,N-Dimethyl-N'-thiophen-2-ylmethyl-propane-1,3-diamine
CID 2060372

Frequently Asked Questions

What is the IUPAC name of N-(thiophen-2-ylmethyl)-N',N'-bis[3-(thiophen-2-ylmethylamino)propyl]propane-1,3-diamine?
The IUPAC name of N-(thiophen-2-ylmethyl)-N',N'-bis[3-(thiophen-2-ylmethylamino)propyl]propane-1,3-diamine (CID 139086263) is N-(thiophen-2-ylmethyl)-N',N'-bis[3-(thiophen-2-ylmethylamino)propyl]propane-1,3-diamine.
What is the SMILES notation for N-(thiophen-2-ylmethyl)-N',N'-bis[3-(thiophen-2-ylmethylamino)propyl]propane-1,3-diamine?
The canonical SMILES for N-(thiophen-2-ylmethyl)-N',N'-bis[3-(thiophen-2-ylmethylamino)propyl]propane-1,3-diamine is c1csc(CNCCCN(CCCNCc2cccs2)CCCNCc2cccs2)c1.
What is the InChIKey of N-(thiophen-2-ylmethyl)-N',N'-bis[3-(thiophen-2-ylmethylamino)propyl]propane-1,3-diamine?
The InChIKey is CMZVCBHSUAHDQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4S3/c1-7-22(29-16-1)19-25-10-4-13-28(14-5-11-26-20-23-8-2-17-30-23)15-6-12-27-21-24-9-3-18-31-24/h1-3,7-9,16-18,25-27H,4-6,10-15,19-21H2.
What are the key properties of N-(thiophen-2-ylmethyl)-N',N'-bis[3-(thiophen-2-ylmethylamino)propyl]propane-1,3-diamine?
N-(thiophen-2-ylmethyl)-N',N'-bis[3-(thiophen-2-ylmethylamino)propyl]propane-1,3-diamine has a molecular weight of 476.78 g/mol, XLogP of 5.01, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(thiophen-2-ylmethyl)-N',N'-bis[3-(thiophen-2-ylmethylamino)propyl]propane-1,3-diamine is sourced from PubChem (CID 139086263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).