N'-[3-(aminomethyl)phenyl]thiolane-2-carboximidamide

C12H17N3S — CID 139762243

IUPACN'-[3-(aminomethyl)phenyl]thiolane-2-carboximidamide
SMILESNCc1cccc(/N=C(\N)C2CCCS2)c1
InChIInChI=1S/C12H17N3S/c13-8-9-3-1-4-10(7-9)15-12(14)11-5-2-6-16-11/h1,3-4,7,11H,2,5-6,8,13H2,(H2,14,15)
InChIKeyAQXICINRWXXKLF-UHFFFAOYSA-N
MW235.36 g/mol
LogP2.03
Rot. Bonds3

About N'-[3-(aminomethyl)phenyl]thiolane-2-carboximidamide

N'-[3-(aminomethyl)phenyl]thiolane-2-carboximidamide (PubChem CID 139762243) has the molecular formula C12H17N3S and a molecular weight of 235.36 g/mol. Its IUPAC name is N'-[3-(aminomethyl)phenyl]thiolane-2-carboximidamide.

Molecular Properties

Compound NameN'-[3-(aminomethyl)phenyl]thiolane-2-carboximidamide
PubChem CID139762243
Molecular FormulaC12H17N3S
Molecular Weight235.36 g/mol
Exact Mass235.11
IUPAC NameN'-[3-(aminomethyl)phenyl]thiolane-2-carboximidamide
SMILESNCc1cccc(/N=C(\N)C2CCCS2)c1
InChIInChI=1S/C12H17N3S/c13-8-9-3-1-4-10(7-9)15-12(14)11-5-2-6-16-11/h1,3-4,7,11H,2,5-6,8,13H2,(H2,14,15)
InChIKeyAQXICINRWXXKLF-UHFFFAOYSA-N
XLogP2.03
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.36
LogP ≤ 52.03
H-Bond Donors ≤ 52
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

N'-[3-(aminomethyl)phenyl]thiophene-2-carboximidamide;hydrochloride
CID 45260612
N'-[3-(aminomethyl)phenyl]-2-methylsulfanylethanimidamide;dihydrobromide
CID 45261228
[N'-[3-(aminomethyl)phenyl]carbamimidoyl]-propyltin;dihydrochloride
CID 160823981
N'-[3-(aminomethyl)phenyl]-2-methylsulfanylbutanimidamide
CID 139762259
(3-azidophenyl)methanamine
CID 21438660
[3-(aminomethyl)phenyl]methanamine;azane
CID 175725248
3-[[amino(cyclopentyl)methylidene]amino]benzamide
CID 107811862
2-[3-(2-hydroxyethyl)phenyl]guanidine
CID 18516973
[3-(aminomethyl)phenyl]methanamine;boric acid
CID 175765748
1-[3-(aminomethyl)phenyl]-2-cyclopropylguanidine
CID 18622151
2-[3-[[4-(diaminomethylideneamino)phenyl]methyl]phenyl]guanidine
CID 90644415
2-[3-(aminomethyl)phenyl]-N-[5-[3-[5-[[2-[3-(aminomethyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 123890028

Frequently Asked Questions

What is the IUPAC name of N'-[3-(aminomethyl)phenyl]thiolane-2-carboximidamide?
The IUPAC name of N'-[3-(aminomethyl)phenyl]thiolane-2-carboximidamide (CID 139762243) is N'-[3-(aminomethyl)phenyl]thiolane-2-carboximidamide.
What is the SMILES notation for N'-[3-(aminomethyl)phenyl]thiolane-2-carboximidamide?
The canonical SMILES for N'-[3-(aminomethyl)phenyl]thiolane-2-carboximidamide is NCc1cccc(/N=C(\N)C2CCCS2)c1.
What is the InChIKey of N'-[3-(aminomethyl)phenyl]thiolane-2-carboximidamide?
The InChIKey is AQXICINRWXXKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3S/c13-8-9-3-1-4-10(7-9)15-12(14)11-5-2-6-16-11/h1,3-4,7,11H,2,5-6,8,13H2,(H2,14,15).
What are the key properties of N'-[3-(aminomethyl)phenyl]thiolane-2-carboximidamide?
N'-[3-(aminomethyl)phenyl]thiolane-2-carboximidamide has a molecular weight of 235.36 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(aminomethyl)phenyl]thiolane-2-carboximidamide is sourced from PubChem (CID 139762243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).