2-N,2-dimethyl-4-N-methylsulfanylbutane-1,2,4-triamine

C7H19N3S — CID 154946316

IUPAC2-N,2-dimethyl-4-N-methylsulfanylbutane-1,2,4-triamine
SMILESCNC(C)(CN)CCNSC
InChIInChI=1S/C7H19N3S/c1-7(6-8,9-2)4-5-10-11-3/h9-10H,4-6,8H2,1-3H3
InChIKeyAYXXWJGMVVUVHI-UHFFFAOYSA-N
MW177.32 g/mol
LogP0.18
Rot. Bonds6

About 2-N,2-dimethyl-4-N-methylsulfanylbutane-1,2,4-triamine

2-N,2-dimethyl-4-N-methylsulfanylbutane-1,2,4-triamine (PubChem CID 154946316) has the molecular formula C7H19N3S and a molecular weight of 177.32 g/mol. Its IUPAC name is 2-N,2-dimethyl-4-N-methylsulfanylbutane-1,2,4-triamine.

Molecular Properties

Compound Name2-N,2-dimethyl-4-N-methylsulfanylbutane-1,2,4-triamine
PubChem CID154946316
Molecular FormulaC7H19N3S
Molecular Weight177.32 g/mol
Exact Mass177.13
IUPAC Name2-N,2-dimethyl-4-N-methylsulfanylbutane-1,2,4-triamine
SMILESCNC(C)(CN)CCNSC
InChIInChI=1S/C7H19N3S/c1-7(6-8,9-2)4-5-10-11-3/h9-10H,4-6,8H2,1-3H3
InChIKeyAYXXWJGMVVUVHI-UHFFFAOYSA-N
XLogP0.18
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.32
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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Related Compounds

4,4-dimethyl-N-methylsulfanylpentan-1-amine
CID 134559123
1-N,3-N,3-trimethylhexane-1,3-diamine
CID 123347800
3-N,3-dimethylbutane-1,3-diamine
CID 89269662
N,4-dimethylheptan-4-amine;ethane
CID 143105274
5-methyl-N-methylsulfanylhexan-1-amine
CID 142086551
N,3-dimethylhexan-3-amine;hydrochloride
CID 138400484
2-methyl-2-N-pyridin-4-ylbutane-1,2-diamine
CID 64549693
2-methyl-2-N-phenylpentane-1,2-diamine
CID 65379502
(2R)-2-methyl-2-(methylamino)pentan-1-ol
CID 93471033
2,2-dimethyl-4-(methylamino)butanenitrile
CID 65247172
2-N-cyclopropyl-2-methylpentane-1,2-diamine
CID 62070858
(2S)-2-ethyl-2-methyl-N-methylsulfanylhexan-1-amine
CID 163681640

Frequently Asked Questions

What is the IUPAC name of 2-N,2-dimethyl-4-N-methylsulfanylbutane-1,2,4-triamine?
The IUPAC name of 2-N,2-dimethyl-4-N-methylsulfanylbutane-1,2,4-triamine (CID 154946316) is 2-N,2-dimethyl-4-N-methylsulfanylbutane-1,2,4-triamine.
What is the SMILES notation for 2-N,2-dimethyl-4-N-methylsulfanylbutane-1,2,4-triamine?
The canonical SMILES for 2-N,2-dimethyl-4-N-methylsulfanylbutane-1,2,4-triamine is CNC(C)(CN)CCNSC.
What is the InChIKey of 2-N,2-dimethyl-4-N-methylsulfanylbutane-1,2,4-triamine?
The InChIKey is AYXXWJGMVVUVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H19N3S/c1-7(6-8,9-2)4-5-10-11-3/h9-10H,4-6,8H2,1-3H3.
What are the key properties of 2-N,2-dimethyl-4-N-methylsulfanylbutane-1,2,4-triamine?
2-N,2-dimethyl-4-N-methylsulfanylbutane-1,2,4-triamine has a molecular weight of 177.32 g/mol, XLogP of 0.18, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,2-dimethyl-4-N-methylsulfanylbutane-1,2,4-triamine is sourced from PubChem (CID 154946316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).