N-(1-methoxypropan-2-yl)-4-propylazepane-1-carbothioamide

C14H28N2OS — CID 115598191

IUPACN-(1-methoxypropan-2-yl)-4-propylazepane-1-carbothioamide
SMILESCCCC1CCCN(C(=S)NC(C)COC)CC1
InChIInChI=1S/C14H28N2OS/c1-4-6-13-7-5-9-16(10-8-13)14(18)15-12(2)11-17-3/h12-13H,4-11H2,1-3H3,(H,15,18)
InChIKeyRFCBSMKMJFIBOB-UHFFFAOYSA-N
MW272.46 g/mol
LogP2.80
Rot. Bonds5

About N-(1-methoxypropan-2-yl)-4-propylazepane-1-carbothioamide

N-(1-methoxypropan-2-yl)-4-propylazepane-1-carbothioamide (PubChem CID 115598191) has the molecular formula C14H28N2OS and a molecular weight of 272.46 g/mol. Its IUPAC name is N-(1-methoxypropan-2-yl)-4-propylazepane-1-carbothioamide.

Molecular Properties

Compound NameN-(1-methoxypropan-2-yl)-4-propylazepane-1-carbothioamide
PubChem CID115598191
Molecular FormulaC14H28N2OS
Molecular Weight272.46 g/mol
Exact Mass272.19
IUPAC NameN-(1-methoxypropan-2-yl)-4-propylazepane-1-carbothioamide
SMILESCCCC1CCCN(C(=S)NC(C)COC)CC1
InChIInChI=1S/C14H28N2OS/c1-4-6-13-7-5-9-16(10-8-13)14(18)15-12(2)11-17-3/h12-13H,4-11H2,1-3H3,(H,15,18)
InChIKeyRFCBSMKMJFIBOB-UHFFFAOYSA-N
XLogP2.80
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.46
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-N-(1-methoxypropan-2-yl)piperidine-1-carbothioamide
CID 115580652
N-(3-methoxypropyl)-4-propylazepane-1-carbothioamide
CID 115598192
3-ethoxy-N-(1-methoxypropan-2-yl)piperidine-1-carbothioamide
CID 113227054
N-(1-methoxypropan-2-yl)-4-methyl-1,4-diazepane-1-carbothioamide
CID 115570223
N-(1-methoxypropan-2-yl)-3-pyrrolidin-1-ylpyrrolidine-1-carbothioamide
CID 113230370
4-butan-2-yl-N-(1-methoxypropan-2-yl)piperazine-1-carbothioamide
CID 116508341
3-[1-(1-methoxypropan-2-ylcarbamoyl)piperidin-4-yl]propanoic acid
CID 62216369
3-methoxy-N-(1-methoxypropan-2-yl)-3-methylpiperidine-1-carbothioamide
CID 107391609
3,3-diethyl-N-(1-methoxypropan-2-yl)pyrrolidine-1-carbothioamide
CID 113254039
4-cyclohexyl-N-(1-methoxypropan-2-yl)butanamide
CID 78785346
cyclopropyl-(4-propylazepan-1-yl)methanone
CID 49008153
4-[(dimethylamino)methyl]-N-propan-2-ylpiperidine-1-carbothioamide
CID 115583584

Frequently Asked Questions

What is the IUPAC name of N-(1-methoxypropan-2-yl)-4-propylazepane-1-carbothioamide?
The IUPAC name of N-(1-methoxypropan-2-yl)-4-propylazepane-1-carbothioamide (CID 115598191) is N-(1-methoxypropan-2-yl)-4-propylazepane-1-carbothioamide.
What is the SMILES notation for N-(1-methoxypropan-2-yl)-4-propylazepane-1-carbothioamide?
The canonical SMILES for N-(1-methoxypropan-2-yl)-4-propylazepane-1-carbothioamide is CCCC1CCCN(C(=S)NC(C)COC)CC1.
What is the InChIKey of N-(1-methoxypropan-2-yl)-4-propylazepane-1-carbothioamide?
The InChIKey is RFCBSMKMJFIBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2OS/c1-4-6-13-7-5-9-16(10-8-13)14(18)15-12(2)11-17-3/h12-13H,4-11H2,1-3H3,(H,15,18).
What are the key properties of N-(1-methoxypropan-2-yl)-4-propylazepane-1-carbothioamide?
N-(1-methoxypropan-2-yl)-4-propylazepane-1-carbothioamide has a molecular weight of 272.46 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methoxypropan-2-yl)-4-propylazepane-1-carbothioamide is sourced from PubChem (CID 115598191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).