N'-cyano-3-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]propanimidamide

C12H18N4S2 — CID 13136107

IUPACN'-cyano-3-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]propanimidamide
SMILESCN(C)Cc1ccc(CSCC/C(N)=N/C#N)s1
InChIInChI=1S/C12H18N4S2/c1-16(2)7-10-3-4-11(18-10)8-17-6-5-12(14)15-9-13/h3-4H,5-8H2,1-2H3,(H2,14,15)
InChIKeyRREBMNPNTUKUOK-UHFFFAOYSA-N
MW282.44 g/mol
LogP2.27
Rot. Bonds7

About N'-cyano-3-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]propanimidamide

N'-cyano-3-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]propanimidamide (PubChem CID 13136107) has the molecular formula C12H18N4S2 and a molecular weight of 282.44 g/mol. Its IUPAC name is N'-cyano-3-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]propanimidamide.

Molecular Properties

Compound NameN'-cyano-3-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]propanimidamide
PubChem CID13136107
Molecular FormulaC12H18N4S2
Molecular Weight282.44 g/mol
Exact Mass282.10
IUPAC NameN'-cyano-3-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]propanimidamide
SMILESCN(C)Cc1ccc(CSCC/C(N)=N/C#N)s1
InChIInChI=1S/C12H18N4S2/c1-16(2)7-10-3-4-11(18-10)8-17-6-5-12(14)15-9-13/h3-4H,5-8H2,1-2H3,(H2,14,15)
InChIKeyRREBMNPNTUKUOK-UHFFFAOYSA-N
XLogP2.27
TPSA65.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.44
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-cyano-3-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]propanimidamide?
The IUPAC name of N'-cyano-3-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]propanimidamide (CID 13136107) is N'-cyano-3-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]propanimidamide.
What is the SMILES notation for N'-cyano-3-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]propanimidamide?
The canonical SMILES for N'-cyano-3-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]propanimidamide is CN(C)Cc1ccc(CSCC/C(N)=N/C#N)s1.
What is the InChIKey of N'-cyano-3-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]propanimidamide?
The InChIKey is RREBMNPNTUKUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4S2/c1-16(2)7-10-3-4-11(18-10)8-17-6-5-12(14)15-9-13/h3-4H,5-8H2,1-2H3,(H2,14,15).
What are the key properties of N'-cyano-3-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]propanimidamide?
N'-cyano-3-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]propanimidamide has a molecular weight of 282.44 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-cyano-3-[[5-[(dimethylamino)methyl]thiophen-2-yl]methylsulfanyl]propanimidamide is sourced from PubChem (CID 13136107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).