N'-[4-(aminomethyl)thian-4-yl]-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine

C14H31N3S — CID 55011314

IUPACN'-[4-(aminomethyl)thian-4-yl]-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine
SMILESCC(C)CN(CCN(C)C)C1(CN)CCSCC1
InChIInChI=1S/C14H31N3S/c1-13(2)11-17(8-7-16(3)4)14(12-15)5-9-18-10-6-14/h13H,5-12,15H2,1-4H3
InChIKeyAZZNDZPBMNIGTI-UHFFFAOYSA-N
MW273.49 g/mol
LogP1.73
Rot. Bonds7

About N'-[4-(aminomethyl)thian-4-yl]-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine

N'-[4-(aminomethyl)thian-4-yl]-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine (PubChem CID 55011314) has the molecular formula C14H31N3S and a molecular weight of 273.49 g/mol. Its IUPAC name is N'-[4-(aminomethyl)thian-4-yl]-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[4-(aminomethyl)thian-4-yl]-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine
PubChem CID55011314
Molecular FormulaC14H31N3S
Molecular Weight273.49 g/mol
Exact Mass273.22
IUPAC NameN'-[4-(aminomethyl)thian-4-yl]-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine
SMILESCC(C)CN(CCN(C)C)C1(CN)CCSCC1
InChIInChI=1S/C14H31N3S/c1-13(2)11-17(8-7-16(3)4)14(12-15)5-9-18-10-6-14/h13H,5-12,15H2,1-4H3
InChIKeyAZZNDZPBMNIGTI-UHFFFAOYSA-N
XLogP1.73
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.49
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N'-[4-(aminomethyl)thian-4-yl]-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine?
The IUPAC name of N'-[4-(aminomethyl)thian-4-yl]-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine (CID 55011314) is N'-[4-(aminomethyl)thian-4-yl]-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine.
What is the SMILES notation for N'-[4-(aminomethyl)thian-4-yl]-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine?
The canonical SMILES for N'-[4-(aminomethyl)thian-4-yl]-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine is CC(C)CN(CCN(C)C)C1(CN)CCSCC1.
What is the InChIKey of N'-[4-(aminomethyl)thian-4-yl]-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine?
The InChIKey is AZZNDZPBMNIGTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31N3S/c1-13(2)11-17(8-7-16(3)4)14(12-15)5-9-18-10-6-14/h13H,5-12,15H2,1-4H3.
What are the key properties of N'-[4-(aminomethyl)thian-4-yl]-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine?
N'-[4-(aminomethyl)thian-4-yl]-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine has a molecular weight of 273.49 g/mol, XLogP of 1.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(aminomethyl)thian-4-yl]-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine is sourced from PubChem (CID 55011314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).