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

C14H22N2S — CID 115134491

IUPAC3-N-(3,4-dihydro-2H-thiochromen-6-yl)-3-methylbutane-1,3-diamine
SMILESCC(C)(CCN)Nc1ccc2c(c1)CCCS2
InChIInChI=1S/C14H22N2S/c1-14(2,7-8-15)16-12-5-6-13-11(10-12)4-3-9-17-13/h5-6,10,16H,3-4,7-9,15H2,1-2H3
InChIKeyIRJDCIDWVVMTCW-UHFFFAOYSA-N
MW250.41 g/mol
LogP3.26
Rot. Bonds4

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

3-N-(3,4-dihydro-2H-thiochromen-6-yl)-3-methylbutane-1,3-diamine (PubChem CID 115134491) has the molecular formula C14H22N2S and a molecular weight of 250.41 g/mol. Its IUPAC name is 3-N-(3,4-dihydro-2H-thiochromen-6-yl)-3-methylbutane-1,3-diamine.

Molecular Properties

Compound Name3-N-(3,4-dihydro-2H-thiochromen-6-yl)-3-methylbutane-1,3-diamine
PubChem CID115134491
Molecular FormulaC14H22N2S
Molecular Weight250.41 g/mol
Exact Mass250.15
IUPAC Name3-N-(3,4-dihydro-2H-thiochromen-6-yl)-3-methylbutane-1,3-diamine
SMILESCC(C)(CCN)Nc1ccc2c(c1)CCCS2
InChIInChI=1S/C14H22N2S/c1-14(2,7-8-15)16-12-5-6-13-11(10-12)4-3-9-17-13/h5-6,10,16H,3-4,7-9,15H2,1-2H3
InChIKeyIRJDCIDWVVMTCW-UHFFFAOYSA-N
XLogP3.26
TPSA38.05 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 ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N'-(3,4-dihydro-2H-thiochromen-6-yl)propane-1,3-diamine
CID 115197135
N'-(3,4-dihydro-2H-thiochromen-6-yl)-2-methylpropane-1,3-diamine
CID 115198310
N-(methoxymethyl)-3,4-dihydro-2H-thiochromen-6-amine
CID 115258276
1-amino-3-(3,4-dihydro-2H-thiochromen-6-ylamino)propan-2-ol
CID 115121169
N-(2-chloroethyl)-3,4-dihydro-2H-thiochromen-6-amine
CID 115214647
methyl 2-(3,4-dihydro-2H-thiochromen-6-ylamino)acetate
CID 115232712
4-(3,4-dihydro-2H-thiochromen-6-yl)-3-methylbutan-1-amine
CID 116924895
N-(piperidin-2-ylmethyl)-3,4-dihydro-2H-thiochromen-6-amine
CID 115209215
1-(3,4-dihydro-2H-thiochromen-6-yl)-N,2-dimethylpropane-1,3-diamine
CID 116948767
3-amino-4-(3,4-dihydro-2H-thiochromen-6-ylamino)butanoic acid
CID 115241504
N-(4-acetamidophenyl)-2-(3,4-dihydro-2H-thiochromen-6-yl)acetamide
CID 110774273
4-N-(3,4-dihydro-2H-thiochromen-6-yl)cyclohexane-1,4-diamine
CID 115149711

Frequently Asked Questions

What is the IUPAC name of 3-N-(3,4-dihydro-2H-thiochromen-6-yl)-3-methylbutane-1,3-diamine?
The IUPAC name of 3-N-(3,4-dihydro-2H-thiochromen-6-yl)-3-methylbutane-1,3-diamine (CID 115134491) is 3-N-(3,4-dihydro-2H-thiochromen-6-yl)-3-methylbutane-1,3-diamine.
What is the SMILES notation for 3-N-(3,4-dihydro-2H-thiochromen-6-yl)-3-methylbutane-1,3-diamine?
The canonical SMILES for 3-N-(3,4-dihydro-2H-thiochromen-6-yl)-3-methylbutane-1,3-diamine is CC(C)(CCN)Nc1ccc2c(c1)CCCS2.
What is the InChIKey of 3-N-(3,4-dihydro-2H-thiochromen-6-yl)-3-methylbutane-1,3-diamine?
The InChIKey is IRJDCIDWVVMTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2S/c1-14(2,7-8-15)16-12-5-6-13-11(10-12)4-3-9-17-13/h5-6,10,16H,3-4,7-9,15H2,1-2H3.
What are the key properties of 3-N-(3,4-dihydro-2H-thiochromen-6-yl)-3-methylbutane-1,3-diamine?
3-N-(3,4-dihydro-2H-thiochromen-6-yl)-3-methylbutane-1,3-diamine has a molecular weight of 250.41 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3,4-dihydro-2H-thiochromen-6-yl)-3-methylbutane-1,3-diamine is sourced from PubChem (CID 115134491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).