N',N'-dimethyl-N-propan-2-ylsulfanylpropane-1,3-diamine

C8H20N2S — CID 88915698

IUPACN',N'-dimethyl-N-propan-2-ylsulfanylpropane-1,3-diamine
SMILESCC(C)SNCCCN(C)C
InChIInChI=1S/C8H20N2S/c1-8(2)11-9-6-5-7-10(3)4/h8-9H,5-7H2,1-4H3
InChIKeyHPXPGEZBALULKI-UHFFFAOYSA-N
MW176.33 g/mol
LogP1.58
Rot. Bonds6

About N',N'-dimethyl-N-propan-2-ylsulfanylpropane-1,3-diamine

N',N'-dimethyl-N-propan-2-ylsulfanylpropane-1,3-diamine (PubChem CID 88915698) has the molecular formula C8H20N2S and a molecular weight of 176.33 g/mol. Its IUPAC name is N',N'-dimethyl-N-propan-2-ylsulfanylpropane-1,3-diamine.

Molecular Properties

Compound NameN',N'-dimethyl-N-propan-2-ylsulfanylpropane-1,3-diamine
PubChem CID88915698
Molecular FormulaC8H20N2S
Molecular Weight176.33 g/mol
Exact Mass176.13
IUPAC NameN',N'-dimethyl-N-propan-2-ylsulfanylpropane-1,3-diamine
SMILESCC(C)SNCCCN(C)C
InChIInChI=1S/C8H20N2S/c1-8(2)11-9-6-5-7-10(3)4/h8-9H,5-7H2,1-4H3
InChIKeyHPXPGEZBALULKI-UHFFFAOYSA-N
XLogP1.58
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.33
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N',N'-dimethyl-N-propan-2-ylsulfanylpropane-1,3-diamine?
The IUPAC name of N',N'-dimethyl-N-propan-2-ylsulfanylpropane-1,3-diamine (CID 88915698) is N',N'-dimethyl-N-propan-2-ylsulfanylpropane-1,3-diamine.
What is the SMILES notation for N',N'-dimethyl-N-propan-2-ylsulfanylpropane-1,3-diamine?
The canonical SMILES for N',N'-dimethyl-N-propan-2-ylsulfanylpropane-1,3-diamine is CC(C)SNCCCN(C)C.
What is the InChIKey of N',N'-dimethyl-N-propan-2-ylsulfanylpropane-1,3-diamine?
The InChIKey is HPXPGEZBALULKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H20N2S/c1-8(2)11-9-6-5-7-10(3)4/h8-9H,5-7H2,1-4H3.
What are the key properties of N',N'-dimethyl-N-propan-2-ylsulfanylpropane-1,3-diamine?
N',N'-dimethyl-N-propan-2-ylsulfanylpropane-1,3-diamine has a molecular weight of 176.33 g/mol, XLogP of 1.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dimethyl-N-propan-2-ylsulfanylpropane-1,3-diamine is sourced from PubChem (CID 88915698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).