3-methylsulfanylpropylcyanamide

C5H10N2S — CID 63965821

IUPAC3-methylsulfanylpropylcyanamide
SMILESCSCCCNC#N
InChIInChI=1S/C5H10N2S/c1-8-4-2-3-7-5-6/h7H,2-4H2,1H3
InChIKeyLPJQSVJBPRRTAK-UHFFFAOYSA-N
MW130.22 g/mol
LogP0.81
Rot. Bonds4

About 3-methylsulfanylpropylcyanamide

3-methylsulfanylpropylcyanamide (PubChem CID 63965821) has the molecular formula C5H10N2S and a molecular weight of 130.22 g/mol. Its IUPAC name is 3-methylsulfanylpropylcyanamide.

Molecular Properties

Compound Name3-methylsulfanylpropylcyanamide
PubChem CID63965821
Molecular FormulaC5H10N2S
Molecular Weight130.22 g/mol
Exact Mass130.06
IUPAC Name3-methylsulfanylpropylcyanamide
SMILESCSCCCNC#N
InChIInChI=1S/C5H10N2S/c1-8-4-2-3-7-5-6/h7H,2-4H2,1H3
InChIKeyLPJQSVJBPRRTAK-UHFFFAOYSA-N
XLogP0.81
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.22
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanylpropylcyanamide?
The IUPAC name of 3-methylsulfanylpropylcyanamide (CID 63965821) is 3-methylsulfanylpropylcyanamide.
What is the SMILES notation for 3-methylsulfanylpropylcyanamide?
The canonical SMILES for 3-methylsulfanylpropylcyanamide is CSCCCNC#N.
What is the InChIKey of 3-methylsulfanylpropylcyanamide?
The InChIKey is LPJQSVJBPRRTAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N2S/c1-8-4-2-3-7-5-6/h7H,2-4H2,1H3.
What are the key properties of 3-methylsulfanylpropylcyanamide?
3-methylsulfanylpropylcyanamide has a molecular weight of 130.22 g/mol, XLogP of 0.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanylpropylcyanamide is sourced from PubChem (CID 63965821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).