N-[4-(aminomethyl)-1,3-thiazol-2-yl]-N',N'-dimethylpropane-1,3-diamine

C9H18N4S — CID 84761937

IUPACN-[4-(aminomethyl)-1,3-thiazol-2-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNc1nc(CN)cs1
InChIInChI=1S/C9H18N4S/c1-13(2)5-3-4-11-9-12-8(6-10)7-14-9/h7H,3-6,10H2,1-2H3,(H,11,12)
InChIKeyISKMUEPSYTWLPE-UHFFFAOYSA-N
MW214.34 g/mol
LogP0.97
Rot. Bonds6

About N-[4-(aminomethyl)-1,3-thiazol-2-yl]-N',N'-dimethylpropane-1,3-diamine

N-[4-(aminomethyl)-1,3-thiazol-2-yl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 84761937) has the molecular formula C9H18N4S and a molecular weight of 214.34 g/mol. Its IUPAC name is N-[4-(aminomethyl)-1,3-thiazol-2-yl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[4-(aminomethyl)-1,3-thiazol-2-yl]-N',N'-dimethylpropane-1,3-diamine
PubChem CID84761937
Molecular FormulaC9H18N4S
Molecular Weight214.34 g/mol
Exact Mass214.13
IUPAC NameN-[4-(aminomethyl)-1,3-thiazol-2-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNc1nc(CN)cs1
InChIInChI=1S/C9H18N4S/c1-13(2)5-3-4-11-9-12-8(6-10)7-14-9/h7H,3-6,10H2,1-2H3,(H,11,12)
InChIKeyISKMUEPSYTWLPE-UHFFFAOYSA-N
XLogP0.97
TPSA54.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.34
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(aminomethyl)-1,3-thiazol-2-yl]-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-[4-(aminomethyl)-1,3-thiazol-2-yl]-N',N'-dimethylpropane-1,3-diamine (CID 84761937) is N-[4-(aminomethyl)-1,3-thiazol-2-yl]-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-[4-(aminomethyl)-1,3-thiazol-2-yl]-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-[4-(aminomethyl)-1,3-thiazol-2-yl]-N',N'-dimethylpropane-1,3-diamine is CN(C)CCCNc1nc(CN)cs1.
What is the InChIKey of N-[4-(aminomethyl)-1,3-thiazol-2-yl]-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is ISKMUEPSYTWLPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4S/c1-13(2)5-3-4-11-9-12-8(6-10)7-14-9/h7H,3-6,10H2,1-2H3,(H,11,12).
What are the key properties of N-[4-(aminomethyl)-1,3-thiazol-2-yl]-N',N'-dimethylpropane-1,3-diamine?
N-[4-(aminomethyl)-1,3-thiazol-2-yl]-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 214.34 g/mol, XLogP of 0.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(aminomethyl)-1,3-thiazol-2-yl]-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 84761937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).