3-[3-(dimethylamino)propyl-ethylamino]pentanethioamide

C12H27N3S — CID 102993455

IUPAC3-[3-(dimethylamino)propyl-ethylamino]pentanethioamide
SMILESCCC(CC(N)=S)N(CC)CCCN(C)C
InChIInChI=1S/C12H27N3S/c1-5-11(10-12(13)16)15(6-2)9-7-8-14(3)4/h11H,5-10H2,1-4H3,(H2,13,16)
InChIKeyDATVMDFLQSJMRU-UHFFFAOYSA-N
MW245.44 g/mol
LogP1.71
Rot. Bonds9

About 3-[3-(dimethylamino)propyl-ethylamino]pentanethioamide

3-[3-(dimethylamino)propyl-ethylamino]pentanethioamide (PubChem CID 102993455) has the molecular formula C12H27N3S and a molecular weight of 245.44 g/mol. Its IUPAC name is 3-[3-(dimethylamino)propyl-ethylamino]pentanethioamide.

Molecular Properties

Compound Name3-[3-(dimethylamino)propyl-ethylamino]pentanethioamide
PubChem CID102993455
Molecular FormulaC12H27N3S
Molecular Weight245.44 g/mol
Exact Mass245.19
IUPAC Name3-[3-(dimethylamino)propyl-ethylamino]pentanethioamide
SMILESCCC(CC(N)=S)N(CC)CCCN(C)C
InChIInChI=1S/C12H27N3S/c1-5-11(10-12(13)16)15(6-2)9-7-8-14(3)4/h11H,5-10H2,1-4H3,(H2,13,16)
InChIKeyDATVMDFLQSJMRU-UHFFFAOYSA-N
XLogP1.71
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.44
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[butyl(methyl)amino]pentanethioamide
CID 43174954
3-[2-hydroxyethyl(methyl)amino]pentanethioamide
CID 60960763
2-[(1-amino-1-sulfanylidenepentan-3-yl)-propylamino]-N,N-dimethylacetamide
CID 54985350
ethyl 2-[3-(dimethylamino)propyl-ethylamino]butanoate
CID 102994723
N'-ethyl-N,N-dimethyl-N'-propan-2-ylpropane-1,3-diamine
CID 59289592
3-(diethylamino)butanethioamide
CID 60913330
3-[cyclopropylmethyl(propyl)amino]pentanethioamide
CID 61441831
3-[methyl(thiolan-3-yl)amino]pentanethioamide
CID 43296654
3-[methyl(2,2,2-trifluoroethyl)amino]pentanethioamide
CID 60891383
2-N-[3-(dimethylamino)propyl]-2-N-ethyl-4-ethylsulfanylbutane-1,2-diamine
CID 102991983
4-(dimethylamino)butanethioamide;hydrochloride
CID 18941076
2-[bis[3-(dimethylamino)propyl]amino]propane-1,3-diol
CID 87398959

Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylamino)propyl-ethylamino]pentanethioamide?
The IUPAC name of 3-[3-(dimethylamino)propyl-ethylamino]pentanethioamide (CID 102993455) is 3-[3-(dimethylamino)propyl-ethylamino]pentanethioamide.
What is the SMILES notation for 3-[3-(dimethylamino)propyl-ethylamino]pentanethioamide?
The canonical SMILES for 3-[3-(dimethylamino)propyl-ethylamino]pentanethioamide is CCC(CC(N)=S)N(CC)CCCN(C)C.
What is the InChIKey of 3-[3-(dimethylamino)propyl-ethylamino]pentanethioamide?
The InChIKey is DATVMDFLQSJMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3S/c1-5-11(10-12(13)16)15(6-2)9-7-8-14(3)4/h11H,5-10H2,1-4H3,(H2,13,16).
What are the key properties of 3-[3-(dimethylamino)propyl-ethylamino]pentanethioamide?
3-[3-(dimethylamino)propyl-ethylamino]pentanethioamide has a molecular weight of 245.44 g/mol, XLogP of 1.71, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylamino)propyl-ethylamino]pentanethioamide is sourced from PubChem (CID 102993455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).