1-cyanopropyl N,N'-dimethylcarbamimidothioate

C7H13N3S — CID 130839885

IUPAC1-cyanopropyl N,N'-dimethylcarbamimidothioate
SMILESCCC(C#N)S/C(=N/C)NC
InChIInChI=1S/C7H13N3S/c1-4-6(5-8)11-7(9-2)10-3/h6H,4H2,1-3H3,(H,9,10)
InChIKeyDYIVAIJNOOCTIB-UHFFFAOYSA-N
MW171.27 g/mol
LogP1.23
Rot. Bonds2

About 1-cyanopropyl N,N'-dimethylcarbamimidothioate

1-cyanopropyl N,N'-dimethylcarbamimidothioate (PubChem CID 130839885) has the molecular formula C7H13N3S and a molecular weight of 171.27 g/mol. Its IUPAC name is 1-cyanopropyl N,N'-dimethylcarbamimidothioate.

Molecular Properties

Compound Name1-cyanopropyl N,N'-dimethylcarbamimidothioate
PubChem CID130839885
Molecular FormulaC7H13N3S
Molecular Weight171.27 g/mol
Exact Mass171.08
IUPAC Name1-cyanopropyl N,N'-dimethylcarbamimidothioate
SMILESCCC(C#N)S/C(=N/C)NC
InChIInChI=1S/C7H13N3S/c1-4-6(5-8)11-7(9-2)10-3/h6H,4H2,1-3H3,(H,9,10)
InChIKeyDYIVAIJNOOCTIB-UHFFFAOYSA-N
XLogP1.23
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.27
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

pentan-2-yl N,N'-dimethylcarbamimidothioate
CID 131224536
1-cyanopropyl N-(diaminomethylidene)carbamimidothioate
CID 83082435
2-(1-cyanopropylsulfanyl)-N-methylacetamide
CID 130489917
3-hydroxybutyl N,N'-dimethylcarbamimidothioate
CID 131224543
2-(4-hydroxybutan-2-ylsulfanyl)butanenitrile
CID 66136987
2-methylsulfanylpentanenitrile
CID 172764207
nitroso N,N'-dimethylcarbamimidothioate
CID 23278971
(2S)-2-amino-3-(1-cyanopropylsulfanyl)propanoic acid
CID 107773329
2-[3-[1-(methylamino)ethyl]phenyl]sulfanylbutanenitrile
CID 64666313
2-(4-amino-3-methylphenyl)sulfanylbutanenitrile
CID 79147970
[4-(hydroxymethyl)phenyl]methyl N,N'-dimethylcarbamimidothioate
CID 110004676
1-cyano-2-methyl-3-(2-methylbutyl)guanidine
CID 166778988

Frequently Asked Questions

What is the IUPAC name of 1-cyanopropyl N,N'-dimethylcarbamimidothioate?
The IUPAC name of 1-cyanopropyl N,N'-dimethylcarbamimidothioate (CID 130839885) is 1-cyanopropyl N,N'-dimethylcarbamimidothioate.
What is the SMILES notation for 1-cyanopropyl N,N'-dimethylcarbamimidothioate?
The canonical SMILES for 1-cyanopropyl N,N'-dimethylcarbamimidothioate is CCC(C#N)S/C(=N/C)NC.
What is the InChIKey of 1-cyanopropyl N,N'-dimethylcarbamimidothioate?
The InChIKey is DYIVAIJNOOCTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3S/c1-4-6(5-8)11-7(9-2)10-3/h6H,4H2,1-3H3,(H,9,10).
What are the key properties of 1-cyanopropyl N,N'-dimethylcarbamimidothioate?
1-cyanopropyl N,N'-dimethylcarbamimidothioate has a molecular weight of 171.27 g/mol, XLogP of 1.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyanopropyl N,N'-dimethylcarbamimidothioate is sourced from PubChem (CID 130839885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).