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

C21H30N4S3 — CID 100933177

IUPACN-(thiophen-3-ylmethyl)-N',N'-bis[2-(thiophen-3-ylmethylamino)ethyl]ethane-1,2-diamine
SMILESc1cc(CNCCN(CCNCc2ccsc2)CCNCc2ccsc2)cs1
InChIInChI=1S/C21H30N4S3/c1-10-26-16-19(1)13-22-4-7-25(8-5-23-14-20-2-11-27-17-20)9-6-24-15-21-3-12-28-18-21/h1-3,10-12,16-18,22-24H,4-9,13-15H2
InChIKeyNXBULDUGRFJNQQ-UHFFFAOYSA-N
MW434.70 g/mol
LogP3.84
Rot. Bonds15

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

N-(thiophen-3-ylmethyl)-N',N'-bis[2-(thiophen-3-ylmethylamino)ethyl]ethane-1,2-diamine (PubChem CID 100933177) has the molecular formula C21H30N4S3 and a molecular weight of 434.70 g/mol. Its IUPAC name is N-(thiophen-3-ylmethyl)-N',N'-bis[2-(thiophen-3-ylmethylamino)ethyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN-(thiophen-3-ylmethyl)-N',N'-bis[2-(thiophen-3-ylmethylamino)ethyl]ethane-1,2-diamine
PubChem CID100933177
Molecular FormulaC21H30N4S3
Molecular Weight434.70 g/mol
Exact Mass434.16
IUPAC NameN-(thiophen-3-ylmethyl)-N',N'-bis[2-(thiophen-3-ylmethylamino)ethyl]ethane-1,2-diamine
SMILESc1cc(CNCCN(CCNCc2ccsc2)CCNCc2ccsc2)cs1
InChIInChI=1S/C21H30N4S3/c1-10-26-16-19(1)13-22-4-7-25(8-5-23-14-20-2-11-27-17-20)9-6-24-15-21-3-12-28-18-21/h1-3,10-12,16-18,22-24H,4-9,13-15H2
InChIKeyNXBULDUGRFJNQQ-UHFFFAOYSA-N
XLogP3.84
TPSA39.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.70
LogP ≤ 53.84
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

N-prop-2-enyl-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine
CID 79278997
N-(thiophen-3-ylmethyl)butan-1-amine;hydrochloride
CID 17332318
5-iodo-N-(thiophen-3-ylmethyl)pentan-1-amine
CID 107320001
4,4-dimethyl-N-(thiophen-3-ylmethyl)pentan-1-amine
CID 115642825
1-[2-(thiophen-3-ylmethylamino)ethylamino]propan-2-ol
CID 4723865
2-cyclopentyl-N-(thiophen-3-ylmethyl)ethanamine
CID 60732816
N'-hydroxy-5-(thiophen-3-ylmethylamino)pentanimidamide
CID 77031240
1-(diethylamino)-3-(thiophen-3-ylmethylamino)propan-2-ol
CID 63248314
5-methoxy-N-(thiophen-3-ylmethyl)pentan-1-amine
CID 103631875
2-methyl-N'-(thiophen-3-ylmethyl)butane-1,4-diamine
CID 81079572
N'-cyclopropyl-N-(furan-3-ylmethyl)-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine
CID 62553956
2-prop-2-enylsulfanyl-N-(thiophen-3-ylmethyl)ethanamine
CID 103647779

Frequently Asked Questions

What is the IUPAC name of N-(thiophen-3-ylmethyl)-N',N'-bis[2-(thiophen-3-ylmethylamino)ethyl]ethane-1,2-diamine?
The IUPAC name of N-(thiophen-3-ylmethyl)-N',N'-bis[2-(thiophen-3-ylmethylamino)ethyl]ethane-1,2-diamine (CID 100933177) is N-(thiophen-3-ylmethyl)-N',N'-bis[2-(thiophen-3-ylmethylamino)ethyl]ethane-1,2-diamine.
What is the SMILES notation for N-(thiophen-3-ylmethyl)-N',N'-bis[2-(thiophen-3-ylmethylamino)ethyl]ethane-1,2-diamine?
The canonical SMILES for N-(thiophen-3-ylmethyl)-N',N'-bis[2-(thiophen-3-ylmethylamino)ethyl]ethane-1,2-diamine is c1cc(CNCCN(CCNCc2ccsc2)CCNCc2ccsc2)cs1.
What is the InChIKey of N-(thiophen-3-ylmethyl)-N',N'-bis[2-(thiophen-3-ylmethylamino)ethyl]ethane-1,2-diamine?
The InChIKey is NXBULDUGRFJNQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4S3/c1-10-26-16-19(1)13-22-4-7-25(8-5-23-14-20-2-11-27-17-20)9-6-24-15-21-3-12-28-18-21/h1-3,10-12,16-18,22-24H,4-9,13-15H2.
What are the key properties of N-(thiophen-3-ylmethyl)-N',N'-bis[2-(thiophen-3-ylmethylamino)ethyl]ethane-1,2-diamine?
N-(thiophen-3-ylmethyl)-N',N'-bis[2-(thiophen-3-ylmethylamino)ethyl]ethane-1,2-diamine has a molecular weight of 434.70 g/mol, XLogP of 3.84, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(thiophen-3-ylmethyl)-N',N'-bis[2-(thiophen-3-ylmethylamino)ethyl]ethane-1,2-diamine is sourced from PubChem (CID 100933177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).