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

C13H20N2S — CID 115198310

IUPACN'-(3,4-dihydro-2H-thiochromen-6-yl)-2-methylpropane-1,3-diamine
SMILESCC(CN)CNc1ccc2c(c1)CCCS2
InChIInChI=1S/C13H20N2S/c1-10(8-14)9-15-12-4-5-13-11(7-12)3-2-6-16-13/h4-5,7,10,15H,2-3,6,8-9,14H2,1H3
InChIKeyJKOBUAYNPXPLRZ-UHFFFAOYSA-N
MW236.38 g/mol
LogP2.73
Rot. Bonds4

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

N'-(3,4-dihydro-2H-thiochromen-6-yl)-2-methylpropane-1,3-diamine (PubChem CID 115198310) has the molecular formula C13H20N2S and a molecular weight of 236.38 g/mol. Its IUPAC name is N'-(3,4-dihydro-2H-thiochromen-6-yl)-2-methylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-(3,4-dihydro-2H-thiochromen-6-yl)-2-methylpropane-1,3-diamine
PubChem CID115198310
Molecular FormulaC13H20N2S
Molecular Weight236.38 g/mol
Exact Mass236.13
IUPAC NameN'-(3,4-dihydro-2H-thiochromen-6-yl)-2-methylpropane-1,3-diamine
SMILESCC(CN)CNc1ccc2c(c1)CCCS2
InChIInChI=1S/C13H20N2S/c1-10(8-14)9-15-12-4-5-13-11(7-12)3-2-6-16-13/h4-5,7,10,15H,2-3,6,8-9,14H2,1H3
InChIKeyJKOBUAYNPXPLRZ-UHFFFAOYSA-N
XLogP2.73
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-amino-3-(3,4-dihydro-2H-thiochromen-6-ylamino)propan-2-ol
CID 115121169
2-methyl-N'-(5,6,7,8-tetrahydronaphthalen-2-yl)propane-1,3-diamine
CID 115198218
N-(methoxymethyl)-3,4-dihydro-2H-thiochromen-6-amine
CID 115258276
N'-(3,4-dihydro-2H-thiochromen-6-yl)propane-1,3-diamine
CID 115197135
3-amino-4-(3,4-dihydro-2H-thiochromen-6-ylamino)butanoic acid
CID 115241504
3-N-(3,4-dihydro-2H-thiochromen-6-yl)-3-methylbutane-1,3-diamine
CID 115134491
1-(3,4-dihydro-2H-thiochromen-6-yl)-3-methylbutane-1,4-diamine
CID 116934230
N-(2-chloroethyl)-3,4-dihydro-2H-thiochromen-6-amine
CID 115214647
methyl 2-(3,4-dihydro-2H-thiochromen-6-ylamino)acetate
CID 115232712
1-(3,4-dihydro-2H-thiochromen-6-yl)-N,2-dimethylpropane-1,3-diamine
CID 116948767
4-(3,4-dihydro-2H-thiochromen-6-yl)-3-methylbutan-1-amine
CID 116924895
2-methyl-N-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-diamine
CID 115202278

Frequently Asked Questions

What is the IUPAC name of N'-(3,4-dihydro-2H-thiochromen-6-yl)-2-methylpropane-1,3-diamine?
The IUPAC name of N'-(3,4-dihydro-2H-thiochromen-6-yl)-2-methylpropane-1,3-diamine (CID 115198310) is N'-(3,4-dihydro-2H-thiochromen-6-yl)-2-methylpropane-1,3-diamine.
What is the SMILES notation for N'-(3,4-dihydro-2H-thiochromen-6-yl)-2-methylpropane-1,3-diamine?
The canonical SMILES for N'-(3,4-dihydro-2H-thiochromen-6-yl)-2-methylpropane-1,3-diamine is CC(CN)CNc1ccc2c(c1)CCCS2.
What is the InChIKey of N'-(3,4-dihydro-2H-thiochromen-6-yl)-2-methylpropane-1,3-diamine?
The InChIKey is JKOBUAYNPXPLRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2S/c1-10(8-14)9-15-12-4-5-13-11(7-12)3-2-6-16-13/h4-5,7,10,15H,2-3,6,8-9,14H2,1H3.
What are the key properties of N'-(3,4-dihydro-2H-thiochromen-6-yl)-2-methylpropane-1,3-diamine?
N'-(3,4-dihydro-2H-thiochromen-6-yl)-2-methylpropane-1,3-diamine has a molecular weight of 236.38 g/mol, XLogP of 2.73, 4 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-yl)-2-methylpropane-1,3-diamine is sourced from PubChem (CID 115198310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).