(2S)-2-N-(2,1,3-benzothiadiazol-5-ylmethyl)-1-N,1-N-diethylpropane-1,2-diamine

C14H22N4S — CID 95189212

IUPAC(2S)-2-N-(2,1,3-benzothiadiazol-5-ylmethyl)-1-N,1-N-diethylpropane-1,2-diamine
SMILESCCN(CC)C[C@H](C)NCc1ccc2nsnc2c1
InChIInChI=1S/C14H22N4S/c1-4-18(5-2)10-11(3)15-9-12-6-7-13-14(8-12)17-19-16-13/h6-8,11,15H,4-5,9-10H2,1-3H3/t11-/m0/s1
InChIKeyLMDQXJSAZWYPAX-NSHDSACASA-N
MW278.42 g/mol
LogP2.51
Rot. Bonds7

About (2S)-2-N-(2,1,3-benzothiadiazol-5-ylmethyl)-1-N,1-N-diethylpropane-1,2-diamine

(2S)-2-N-(2,1,3-benzothiadiazol-5-ylmethyl)-1-N,1-N-diethylpropane-1,2-diamine (PubChem CID 95189212) has the molecular formula C14H22N4S and a molecular weight of 278.42 g/mol. Its IUPAC name is (2S)-2-N-(2,1,3-benzothiadiazol-5-ylmethyl)-1-N,1-N-diethylpropane-1,2-diamine.

Molecular Properties

Compound Name(2S)-2-N-(2,1,3-benzothiadiazol-5-ylmethyl)-1-N,1-N-diethylpropane-1,2-diamine
PubChem CID95189212
Molecular FormulaC14H22N4S
Molecular Weight278.42 g/mol
Exact Mass278.16
IUPAC Name(2S)-2-N-(2,1,3-benzothiadiazol-5-ylmethyl)-1-N,1-N-diethylpropane-1,2-diamine
SMILESCCN(CC)C[C@H](C)NCc1ccc2nsnc2c1
InChIInChI=1S/C14H22N4S/c1-4-18(5-2)10-11(3)15-9-12-6-7-13-14(8-12)17-19-16-13/h6-8,11,15H,4-5,9-10H2,1-3H3/t11-/m0/s1
InChIKeyLMDQXJSAZWYPAX-NSHDSACASA-N
XLogP2.51
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,1,3-benzothiadiazol-5-ylmethyl)-4-methoxy-4-methylpentan-2-amine
CID 131951888
[3-[[[(2S)-1-(diethylamino)propan-2-yl]amino]methyl]phenyl]methanol
CID 125443275
2-N-(1,3-dihydro-2-benzofuran-5-ylmethyl)-1-N,1-N-diethylpropane-1,2-diamine
CID 115702426
4-[[1-(diethylamino)propan-2-ylamino]methyl]-2-methoxybenzonitrile
CID 106787372
4-[[1-(diethylamino)propan-2-ylamino]methyl]-N'-hydroxybenzenecarboximidamide
CID 77032034
2-N-[(3,4-dimethylphenyl)methyl]-1-N,1-N-dimethylpropane-1,2-diamine
CID 82945359
4-N-[(3,4-dichlorophenyl)methyl]-1-N,1-N-diethylpentane-1,4-diamine
CID 43080551
1-N,1-N-dimethyl-2-N-[(2-methylquinolin-6-yl)methyl]propane-1,2-diamine
CID 105378632
1-N,1-N-diethyl-2-N-[(2-fluoro-4-methylphenyl)methyl]propane-1,2-diamine
CID 113408528
1-N,1-N-diethyl-2-N-[(2-methylsulfanylphenyl)methyl]propane-1,2-diamine
CID 113408523
1-N,1-N-diethyl-2-N-[(3-methylimidazol-4-yl)methyl]propane-1,2-diamine
CID 63378660
2-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-1-N,1-N-diethylpropane-1,2-diamine
CID 63121141

Frequently Asked Questions

What is the IUPAC name of (2S)-2-N-(2,1,3-benzothiadiazol-5-ylmethyl)-1-N,1-N-diethylpropane-1,2-diamine?
The IUPAC name of (2S)-2-N-(2,1,3-benzothiadiazol-5-ylmethyl)-1-N,1-N-diethylpropane-1,2-diamine (CID 95189212) is (2S)-2-N-(2,1,3-benzothiadiazol-5-ylmethyl)-1-N,1-N-diethylpropane-1,2-diamine.
What is the SMILES notation for (2S)-2-N-(2,1,3-benzothiadiazol-5-ylmethyl)-1-N,1-N-diethylpropane-1,2-diamine?
The canonical SMILES for (2S)-2-N-(2,1,3-benzothiadiazol-5-ylmethyl)-1-N,1-N-diethylpropane-1,2-diamine is CCN(CC)C[C@H](C)NCc1ccc2nsnc2c1.
What is the InChIKey of (2S)-2-N-(2,1,3-benzothiadiazol-5-ylmethyl)-1-N,1-N-diethylpropane-1,2-diamine?
The InChIKey is LMDQXJSAZWYPAX-NSHDSACASA-N. The full InChI is InChI=1S/C14H22N4S/c1-4-18(5-2)10-11(3)15-9-12-6-7-13-14(8-12)17-19-16-13/h6-8,11,15H,4-5,9-10H2,1-3H3/t11-/m0/s1.
What are the key properties of (2S)-2-N-(2,1,3-benzothiadiazol-5-ylmethyl)-1-N,1-N-diethylpropane-1,2-diamine?
(2S)-2-N-(2,1,3-benzothiadiazol-5-ylmethyl)-1-N,1-N-diethylpropane-1,2-diamine has a molecular weight of 278.42 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-N-(2,1,3-benzothiadiazol-5-ylmethyl)-1-N,1-N-diethylpropane-1,2-diamine is sourced from PubChem (CID 95189212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).