1-(3,4-dihydro-2H-thiochromen-6-yl)-3-methylbutane-1,4-diamine

C14H22N2S — CID 116934230

IUPAC1-(3,4-dihydro-2H-thiochromen-6-yl)-3-methylbutane-1,4-diamine
SMILESCC(CN)CC(N)c1ccc2c(c1)CCCS2
InChIInChI=1S/C14H22N2S/c1-10(9-15)7-13(16)11-4-5-14-12(8-11)3-2-6-17-14/h4-5,8,10,13H,2-3,6-7,9,15-16H2,1H3
InChIKeyCXXYVFIGPJWHIB-UHFFFAOYSA-N
MW250.41 g/mol
LogP2.71
Rot. Bonds4

About 1-(3,4-dihydro-2H-thiochromen-6-yl)-3-methylbutane-1,4-diamine

1-(3,4-dihydro-2H-thiochromen-6-yl)-3-methylbutane-1,4-diamine (PubChem CID 116934230) has the molecular formula C14H22N2S and a molecular weight of 250.41 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-thiochromen-6-yl)-3-methylbutane-1,4-diamine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-thiochromen-6-yl)-3-methylbutane-1,4-diamine
PubChem CID116934230
Molecular FormulaC14H22N2S
Molecular Weight250.41 g/mol
Exact Mass250.15
IUPAC Name1-(3,4-dihydro-2H-thiochromen-6-yl)-3-methylbutane-1,4-diamine
SMILESCC(CN)CC(N)c1ccc2c(c1)CCCS2
InChIInChI=1S/C14H22N2S/c1-10(9-15)7-13(16)11-4-5-14-12(8-11)3-2-6-17-14/h4-5,8,10,13H,2-3,6-7,9,15-16H2,1H3
InChIKeyCXXYVFIGPJWHIB-UHFFFAOYSA-N
XLogP2.71
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.41
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-dihydro-2H-thiochromen-6-yl)-N,2-dimethylpropane-1,3-diamine
CID 116948767
N'-(3,4-dihydro-2H-thiochromen-6-yl)-2-methylpropane-1,3-diamine
CID 115198310
5-amino-5-(3,4-dihydro-2H-thiochromen-6-yl)pentanoic acid
CID 116937871
2,3-diamino-3-(3,4-dihydro-2H-thiochromen-6-yl)propan-1-ol
CID 116942431
4-(3,4-dihydro-2H-thiochromen-6-yl)-3-methylbutan-1-amine
CID 116924895
2-(3,4-dihydro-2H-thiochromen-6-yl)butan-1-ol
CID 116964166
3-amino-3-(3,4-dihydro-2H-thiochromen-6-yl)-2,2-dimethylpropanoic acid
CID 116937979
[1-[amino(3,4-dihydro-2H-thiochromen-6-yl)methyl]cyclopropyl]methanol
CID 116943281
3-N-(3,4-dihydro-2H-thiochromen-6-yl)-3-N-methylpropane-1,2,3-triamine
CID 115119597
2-amino-2-(3,4-dihydro-2H-thiochromen-6-yl)-N',N'-dimethylacetohydrazide
CID 116849848
methyl 2-(3,4-dihydro-2H-thiochromen-6-yl)butanoate
CID 116964438
1-(3,4-dichlorophenyl)-3-methylbutane-1,4-diamine
CID 116934237

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-thiochromen-6-yl)-3-methylbutane-1,4-diamine?
The IUPAC name of 1-(3,4-dihydro-2H-thiochromen-6-yl)-3-methylbutane-1,4-diamine (CID 116934230) is 1-(3,4-dihydro-2H-thiochromen-6-yl)-3-methylbutane-1,4-diamine.
What is the SMILES notation for 1-(3,4-dihydro-2H-thiochromen-6-yl)-3-methylbutane-1,4-diamine?
The canonical SMILES for 1-(3,4-dihydro-2H-thiochromen-6-yl)-3-methylbutane-1,4-diamine is CC(CN)CC(N)c1ccc2c(c1)CCCS2.
What is the InChIKey of 1-(3,4-dihydro-2H-thiochromen-6-yl)-3-methylbutane-1,4-diamine?
The InChIKey is CXXYVFIGPJWHIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2S/c1-10(9-15)7-13(16)11-4-5-14-12(8-11)3-2-6-17-14/h4-5,8,10,13H,2-3,6-7,9,15-16H2,1H3.
What are the key properties of 1-(3,4-dihydro-2H-thiochromen-6-yl)-3-methylbutane-1,4-diamine?
1-(3,4-dihydro-2H-thiochromen-6-yl)-3-methylbutane-1,4-diamine has a molecular weight of 250.41 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-thiochromen-6-yl)-3-methylbutane-1,4-diamine is sourced from PubChem (CID 116934230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).