N-amino-N'-cyclopropyl-2-methylthiolane-2-carboximidamide

C9H17N3S — CID 81451113

IUPACN-amino-N'-cyclopropyl-2-methylthiolane-2-carboximidamide
SMILESCC1(/C(=N/C2CC2)NN)CCCS1
InChIInChI=1S/C9H17N3S/c1-9(5-2-6-13-9)8(12-10)11-7-3-4-7/h7H,2-6,10H2,1H3,(H,11,12)
InChIKeyCDGNHKVROCWWOB-UHFFFAOYSA-N
MW199.32 g/mol
LogP1.30
Rot. Bonds2

About N-amino-N'-cyclopropyl-2-methylthiolane-2-carboximidamide

N-amino-N'-cyclopropyl-2-methylthiolane-2-carboximidamide (PubChem CID 81451113) has the molecular formula C9H17N3S and a molecular weight of 199.32 g/mol. Its IUPAC name is N-amino-N'-cyclopropyl-2-methylthiolane-2-carboximidamide.

Molecular Properties

Compound NameN-amino-N'-cyclopropyl-2-methylthiolane-2-carboximidamide
PubChem CID81451113
Molecular FormulaC9H17N3S
Molecular Weight199.32 g/mol
Exact Mass199.11
IUPAC NameN-amino-N'-cyclopropyl-2-methylthiolane-2-carboximidamide
SMILESCC1(/C(=N/C2CC2)NN)CCCS1
InChIInChI=1S/C9H17N3S/c1-9(5-2-6-13-9)8(12-10)11-7-3-4-7/h7H,2-6,10H2,1H3,(H,11,12)
InChIKeyCDGNHKVROCWWOB-UHFFFAOYSA-N
XLogP1.30
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.32
LogP ≤ 51.30
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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Frequently Asked Questions

What is the IUPAC name of N-amino-N'-cyclopropyl-2-methylthiolane-2-carboximidamide?
The IUPAC name of N-amino-N'-cyclopropyl-2-methylthiolane-2-carboximidamide (CID 81451113) is N-amino-N'-cyclopropyl-2-methylthiolane-2-carboximidamide.
What is the SMILES notation for N-amino-N'-cyclopropyl-2-methylthiolane-2-carboximidamide?
The canonical SMILES for N-amino-N'-cyclopropyl-2-methylthiolane-2-carboximidamide is CC1(/C(=N/C2CC2)NN)CCCS1.
What is the InChIKey of N-amino-N'-cyclopropyl-2-methylthiolane-2-carboximidamide?
The InChIKey is CDGNHKVROCWWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3S/c1-9(5-2-6-13-9)8(12-10)11-7-3-4-7/h7H,2-6,10H2,1H3,(H,11,12).
What are the key properties of N-amino-N'-cyclopropyl-2-methylthiolane-2-carboximidamide?
N-amino-N'-cyclopropyl-2-methylthiolane-2-carboximidamide has a molecular weight of 199.32 g/mol, XLogP of 1.30, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-amino-N'-cyclopropyl-2-methylthiolane-2-carboximidamide is sourced from PubChem (CID 81451113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).