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

C14H21BrN2S — CID 120848280

IUPAC1-N-(6-bromo-3,4-dihydro-2H-thiochromen-4-yl)-1-N,2-dimethylpropane-1,2-diamine
SMILESCN(CC(C)(C)N)C1CCSc2ccc(Br)cc21
InChIInChI=1S/C14H21BrN2S/c1-14(2,16)9-17(3)12-6-7-18-13-5-4-10(15)8-11(12)13/h4-5,8,12H,6-7,9,16H2,1-3H3
InChIKeySASGMAHMVHCPAZ-UHFFFAOYSA-N
MW329.31 g/mol
LogP3.66
Rot. Bonds3

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

1-N-(6-bromo-3,4-dihydro-2H-thiochromen-4-yl)-1-N,2-dimethylpropane-1,2-diamine (PubChem CID 120848280) has the molecular formula C14H21BrN2S and a molecular weight of 329.31 g/mol. Its IUPAC name is 1-N-(6-bromo-3,4-dihydro-2H-thiochromen-4-yl)-1-N,2-dimethylpropane-1,2-diamine.

Molecular Properties

Compound Name1-N-(6-bromo-3,4-dihydro-2H-thiochromen-4-yl)-1-N,2-dimethylpropane-1,2-diamine
PubChem CID120848280
Molecular FormulaC14H21BrN2S
Molecular Weight329.31 g/mol
Exact Mass328.06
IUPAC Name1-N-(6-bromo-3,4-dihydro-2H-thiochromen-4-yl)-1-N,2-dimethylpropane-1,2-diamine
SMILESCN(CC(C)(C)N)C1CCSc2ccc(Br)cc21
InChIInChI=1S/C14H21BrN2S/c1-14(2,16)9-17(3)12-6-7-18-13-5-4-10(15)8-11(12)13/h4-5,8,12H,6-7,9,16H2,1-3H3
InChIKeySASGMAHMVHCPAZ-UHFFFAOYSA-N
XLogP3.66
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-N-(6-bromo-3,4-dihydro-2H-thiochromen-4-yl)-1-N,2-dimethylpropane-1,2-diamine with MolForge

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Related Compounds

2-[(6-bromo-3,4-dihydro-2H-thiochromen-4-yl)-methylamino]acetic acid
CID 119135421
2-[[(4S)-6-bromo-3,4-dihydro-2H-thiochromen-4-yl]-methylamino]acetic acid
CID 124686168
6-bromo-N-methyl-N-(piperidin-4-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 119931431
(4R)-6-bromo-N-(1H-imidazol-5-ylmethyl)-N-methyl-3,4-dihydro-2H-thiochromen-4-amine
CID 97159021
2-[[(4S)-6-bromo-3,4-dihydro-2H-thiochromen-4-yl]-ethylamino]acetamide
CID 94825241
(2S,5R)-5-(aminomethyl)-N-(6-bromo-3,4-dihydro-2H-thiochromen-4-yl)-N-methyloxolane-2-carboxamide;hydrochloride
CID 120792249
2-[(6-bromo-3,4-dihydro-2H-thiochromen-4-yl)-methylamino]-N-(1-propan-2-ylpiperidin-4-yl)acetamide
CID 86951898
(2S)-1-[(6-bromo-3,4-dihydro-2H-thiochromen-4-yl)amino]propan-2-ol
CID 103906580
(2R)-1-[(6-bromo-3,4-dihydro-2H-thiochromen-4-yl)amino]propan-2-ol
CID 103906916
(5-bromo-2,3-dihydro-1-benzothiophen-3-yl)methanamine
CID 83912845
1-N-[(3-bromophenyl)methyl]-2-cyclopropyl-1-N-methylpropane-1,2-diamine
CID 61416171
2-[(2-amino-2-methylpropyl)-methylamino]cyclohexan-1-ol;hydrochloride
CID 130878660

Frequently Asked Questions

What is the IUPAC name of 1-N-(6-bromo-3,4-dihydro-2H-thiochromen-4-yl)-1-N,2-dimethylpropane-1,2-diamine?
The IUPAC name of 1-N-(6-bromo-3,4-dihydro-2H-thiochromen-4-yl)-1-N,2-dimethylpropane-1,2-diamine (CID 120848280) is 1-N-(6-bromo-3,4-dihydro-2H-thiochromen-4-yl)-1-N,2-dimethylpropane-1,2-diamine.
What is the SMILES notation for 1-N-(6-bromo-3,4-dihydro-2H-thiochromen-4-yl)-1-N,2-dimethylpropane-1,2-diamine?
The canonical SMILES for 1-N-(6-bromo-3,4-dihydro-2H-thiochromen-4-yl)-1-N,2-dimethylpropane-1,2-diamine is CN(CC(C)(C)N)C1CCSc2ccc(Br)cc21.
What is the InChIKey of 1-N-(6-bromo-3,4-dihydro-2H-thiochromen-4-yl)-1-N,2-dimethylpropane-1,2-diamine?
The InChIKey is SASGMAHMVHCPAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2S/c1-14(2,16)9-17(3)12-6-7-18-13-5-4-10(15)8-11(12)13/h4-5,8,12H,6-7,9,16H2,1-3H3.
What are the key properties of 1-N-(6-bromo-3,4-dihydro-2H-thiochromen-4-yl)-1-N,2-dimethylpropane-1,2-diamine?
1-N-(6-bromo-3,4-dihydro-2H-thiochromen-4-yl)-1-N,2-dimethylpropane-1,2-diamine has a molecular weight of 329.31 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(6-bromo-3,4-dihydro-2H-thiochromen-4-yl)-1-N,2-dimethylpropane-1,2-diamine is sourced from PubChem (CID 120848280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).