N'-(3,4-dihydro-2H-thiochromen-6-ylmethyl)butane-1,4-diamine

C14H22N2S — CID 115201247

IUPACN'-(3,4-dihydro-2H-thiochromen-6-ylmethyl)butane-1,4-diamine
SMILESNCCCCNCc1ccc2c(c1)CCCS2
InChIInChI=1S/C14H22N2S/c15-7-1-2-8-16-11-12-5-6-14-13(10-12)4-3-9-17-14/h5-6,10,16H,1-4,7-9,11,15H2
InChIKeyIAXLPZIQICNNAF-UHFFFAOYSA-N
MW250.41 g/mol
LogP2.55
Rot. Bonds6

About N'-(3,4-dihydro-2H-thiochromen-6-ylmethyl)butane-1,4-diamine

N'-(3,4-dihydro-2H-thiochromen-6-ylmethyl)butane-1,4-diamine (PubChem CID 115201247) has the molecular formula C14H22N2S and a molecular weight of 250.41 g/mol. Its IUPAC name is N'-(3,4-dihydro-2H-thiochromen-6-ylmethyl)butane-1,4-diamine.

Molecular Properties

Compound NameN'-(3,4-dihydro-2H-thiochromen-6-ylmethyl)butane-1,4-diamine
PubChem CID115201247
Molecular FormulaC14H22N2S
Molecular Weight250.41 g/mol
Exact Mass250.15
IUPAC NameN'-(3,4-dihydro-2H-thiochromen-6-ylmethyl)butane-1,4-diamine
SMILESNCCCCNCc1ccc2c(c1)CCCS2
InChIInChI=1S/C14H22N2S/c15-7-1-2-8-16-11-12-5-6-14-13(10-12)4-3-9-17-14/h5-6,10,16H,1-4,7-9,11,15H2
InChIKeyIAXLPZIQICNNAF-UHFFFAOYSA-N
XLogP2.55
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.41
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dihydro-2H-thiochromen-6-ylmethylamino)propane-1-thiol
CID 115224925
N'-(3,4-dihydro-2H-thiochromen-6-ylmethyl)-N-ethylethane-1,2-diamine
CID 115205876
N'-(3,4-dihydro-2H-thiochromen-6-yl)propane-1,3-diamine
CID 115197135
2-amino-3-(3,4-dihydro-2H-thiochromen-6-ylmethylamino)propan-1-ol
CID 115120610
1-[(3,4-dihydro-2H-thiochromen-6-ylmethylamino)methyl]cyclopropane-1-carbonitrile
CID 115242294
N'-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]butane-1,4-diamine
CID 62094966
4-(3,4-dihydro-2H-thiochromen-6-yl)-3-methylbutan-1-amine
CID 116924895
[2-(3,4-dihydro-2H-thiochromen-6-yl)ethylamino]methanol
CID 115229368
6-(bromomethyl)-3,4-dihydro-2H-thiochromene
CID 116932395
N-(azetidin-3-ylmethyl)-2-(3,4-dihydro-2H-thiochromen-6-yl)ethanamine
CID 115207833
ethyl N-(3,4-dihydro-2H-thiochromen-6-ylmethyl)carbamate
CID 110786963
2-[2-(3,4-dihydro-2H-thiochromen-6-yl)ethylamino]acetonitrile
CID 115131281

Frequently Asked Questions

What is the IUPAC name of N'-(3,4-dihydro-2H-thiochromen-6-ylmethyl)butane-1,4-diamine?
The IUPAC name of N'-(3,4-dihydro-2H-thiochromen-6-ylmethyl)butane-1,4-diamine (CID 115201247) is N'-(3,4-dihydro-2H-thiochromen-6-ylmethyl)butane-1,4-diamine.
What is the SMILES notation for N'-(3,4-dihydro-2H-thiochromen-6-ylmethyl)butane-1,4-diamine?
The canonical SMILES for N'-(3,4-dihydro-2H-thiochromen-6-ylmethyl)butane-1,4-diamine is NCCCCNCc1ccc2c(c1)CCCS2.
What is the InChIKey of N'-(3,4-dihydro-2H-thiochromen-6-ylmethyl)butane-1,4-diamine?
The InChIKey is IAXLPZIQICNNAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2S/c15-7-1-2-8-16-11-12-5-6-14-13(10-12)4-3-9-17-14/h5-6,10,16H,1-4,7-9,11,15H2.
What are the key properties of N'-(3,4-dihydro-2H-thiochromen-6-ylmethyl)butane-1,4-diamine?
N'-(3,4-dihydro-2H-thiochromen-6-ylmethyl)butane-1,4-diamine has a molecular weight of 250.41 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3,4-dihydro-2H-thiochromen-6-ylmethyl)butane-1,4-diamine is sourced from PubChem (CID 115201247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).