N-amino-N'-(2-methylpropyl)-1,4-thiazepane-4-carboximidamide

C10H22N4S — CID 104885614

IUPACN-amino-N'-(2-methylpropyl)-1,4-thiazepane-4-carboximidamide
SMILESCC(C)C/N=C(\NN)N1CCCSCC1
InChIInChI=1S/C10H22N4S/c1-9(2)8-12-10(13-11)14-4-3-6-15-7-5-14/h9H,3-8,11H2,1-2H3,(H,12,13)
InChIKeySPXIHJCEEHTQBR-UHFFFAOYSA-N
MW230.38 g/mol
LogP0.90
Rot. Bonds2

About N-amino-N'-(2-methylpropyl)-1,4-thiazepane-4-carboximidamide

N-amino-N'-(2-methylpropyl)-1,4-thiazepane-4-carboximidamide (PubChem CID 104885614) has the molecular formula C10H22N4S and a molecular weight of 230.38 g/mol. Its IUPAC name is N-amino-N'-(2-methylpropyl)-1,4-thiazepane-4-carboximidamide.

Molecular Properties

Compound NameN-amino-N'-(2-methylpropyl)-1,4-thiazepane-4-carboximidamide
PubChem CID104885614
Molecular FormulaC10H22N4S
Molecular Weight230.38 g/mol
Exact Mass230.16
IUPAC NameN-amino-N'-(2-methylpropyl)-1,4-thiazepane-4-carboximidamide
SMILESCC(C)C/N=C(\NN)N1CCCSCC1
InChIInChI=1S/C10H22N4S/c1-9(2)8-12-10(13-11)14-4-3-6-15-7-5-14/h9H,3-8,11H2,1-2H3,(H,12,13)
InChIKeySPXIHJCEEHTQBR-UHFFFAOYSA-N
XLogP0.90
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.38
LogP ≤ 50.90
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'}

Analyze N-amino-N'-(2-methylpropyl)-1,4-thiazepane-4-carboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-amino-N'-propylthiomorpholine-4-carboximidamide
CID 104883433
N-amino-4-tert-butyl-N'-(2-methylpropyl)piperazine-1-carboximidamide
CID 104885333
N-amino-3,3-dimethyl-N'-(2-methylpropyl)piperidine-1-carboximidamide
CID 104886315
N-amino-4-tert-butyl-N'-(2-methylpropyl)piperidine-1-carboximidamide
CID 104884230
N-amino-3,4-dimethyl-N'-(2-methylpropyl)piperidine-1-carboximidamide
CID 104888959
N-amino-3,3,4-trimethyl-N'-(2-methylpropyl)piperazine-1-carboximidamide
CID 104886298
N-amino-4-benzyl-N'-(2-methylpropyl)piperazine-1-carboximidamide
CID 116512908
N-(2-methylpropyl)-1,4-thiazepane-4-carbothioamide
CID 115587662
N-amino-2-ethyl-N'-(2-methylpropyl)morpholine-4-carboximidamide
CID 104883908
N-amino-2-[(dimethylamino)methyl]-N'-(2-methylpropyl)pyrrolidine-1-carboximidamide
CID 104882599
N-(3-methylbutyl)-1,4-thiazepane-4-carboxamide
CID 86999010
N-amino-N'-cyclohexylthiomorpholine-4-carboximidamide
CID 104883434

Frequently Asked Questions

What is the IUPAC name of N-amino-N'-(2-methylpropyl)-1,4-thiazepane-4-carboximidamide?
The IUPAC name of N-amino-N'-(2-methylpropyl)-1,4-thiazepane-4-carboximidamide (CID 104885614) is N-amino-N'-(2-methylpropyl)-1,4-thiazepane-4-carboximidamide.
What is the SMILES notation for N-amino-N'-(2-methylpropyl)-1,4-thiazepane-4-carboximidamide?
The canonical SMILES for N-amino-N'-(2-methylpropyl)-1,4-thiazepane-4-carboximidamide is CC(C)C/N=C(\NN)N1CCCSCC1.
What is the InChIKey of N-amino-N'-(2-methylpropyl)-1,4-thiazepane-4-carboximidamide?
The InChIKey is SPXIHJCEEHTQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N4S/c1-9(2)8-12-10(13-11)14-4-3-6-15-7-5-14/h9H,3-8,11H2,1-2H3,(H,12,13).
What are the key properties of N-amino-N'-(2-methylpropyl)-1,4-thiazepane-4-carboximidamide?
N-amino-N'-(2-methylpropyl)-1,4-thiazepane-4-carboximidamide has a molecular weight of 230.38 g/mol, XLogP of 0.90, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-amino-N'-(2-methylpropyl)-1,4-thiazepane-4-carboximidamide is sourced from PubChem (CID 104885614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).