N-amino-N'-propan-2-ylthiane-2-carboximidamide

C9H19N3S — CID 80596126

IUPACN-amino-N'-propan-2-ylthiane-2-carboximidamide
SMILESCC(C)/N=C(/NN)C1CCCCS1
InChIInChI=1S/C9H19N3S/c1-7(2)11-9(12-10)8-5-3-4-6-13-8/h7-8H,3-6,10H2,1-2H3,(H,11,12)
InChIKeyCNYVSHOBMZCMOE-UHFFFAOYSA-N
MW201.34 g/mol
LogP1.54
Rot. Bonds2

About N-amino-N'-propan-2-ylthiane-2-carboximidamide

N-amino-N'-propan-2-ylthiane-2-carboximidamide (PubChem CID 80596126) has the molecular formula C9H19N3S and a molecular weight of 201.34 g/mol. Its IUPAC name is N-amino-N'-propan-2-ylthiane-2-carboximidamide.

Molecular Properties

Compound NameN-amino-N'-propan-2-ylthiane-2-carboximidamide
PubChem CID80596126
Molecular FormulaC9H19N3S
Molecular Weight201.34 g/mol
Exact Mass201.13
IUPAC NameN-amino-N'-propan-2-ylthiane-2-carboximidamide
SMILESCC(C)/N=C(/NN)C1CCCCS1
InChIInChI=1S/C9H19N3S/c1-7(2)11-9(12-10)8-5-3-4-6-13-8/h7-8H,3-6,10H2,1-2H3,(H,11,12)
InChIKeyCNYVSHOBMZCMOE-UHFFFAOYSA-N
XLogP1.54
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.34
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-amino-1,1-dioxo-N'-propan-2-ylthiane-2-carboximidamide
CID 104521937
2-amino-1-(thian-2-yl)propan-1-one
CID 115014219
thiane-2-carboxamide
CID 54328325
N-amino-N'-ethylcyclooctanecarboximidamide
CID 65020858
2-amino-1-(thiolan-2-yl)propan-1-one
CID 115012507
N-amino-3-cyclopentyl-N'-propan-2-ylpropanimidamide
CID 61362883
3-hydroxy-2-(thiane-2-carbonylamino)butanoic acid
CID 80594011
N-(3-oxopentan-2-yl)thiane-2-carboxamide
CID 80593884
thiolane-2-carbothioamide
CID 80619873
2-methyl-1-[(2S)-thiolan-2-yl]propan-1-one
CID 142011998
1-amino-2-(2-methylpropyl)-3-(thian-2-ylmethyl)guanidine
CID 104887588
2-methyl-1-(thian-2-yl)pentan-1-one
CID 80596492

Frequently Asked Questions

What is the IUPAC name of N-amino-N'-propan-2-ylthiane-2-carboximidamide?
The IUPAC name of N-amino-N'-propan-2-ylthiane-2-carboximidamide (CID 80596126) is N-amino-N'-propan-2-ylthiane-2-carboximidamide.
What is the SMILES notation for N-amino-N'-propan-2-ylthiane-2-carboximidamide?
The canonical SMILES for N-amino-N'-propan-2-ylthiane-2-carboximidamide is CC(C)/N=C(/NN)C1CCCCS1.
What is the InChIKey of N-amino-N'-propan-2-ylthiane-2-carboximidamide?
The InChIKey is CNYVSHOBMZCMOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3S/c1-7(2)11-9(12-10)8-5-3-4-6-13-8/h7-8H,3-6,10H2,1-2H3,(H,11,12).
What are the key properties of N-amino-N'-propan-2-ylthiane-2-carboximidamide?
N-amino-N'-propan-2-ylthiane-2-carboximidamide has a molecular weight of 201.34 g/mol, XLogP of 1.54, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-amino-N'-propan-2-ylthiane-2-carboximidamide is sourced from PubChem (CID 80596126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).