N-(1-methoxypropan-2-yl)-4-methyl-1,4-diazepane-1-carbothioamide

C11H23N3OS — CID 115570223

IUPACN-(1-methoxypropan-2-yl)-4-methyl-1,4-diazepane-1-carbothioamide
SMILESCOCC(C)NC(=S)N1CCCN(C)CC1
InChIInChI=1S/C11H23N3OS/c1-10(9-15-3)12-11(16)14-6-4-5-13(2)7-8-14/h10H,4-9H2,1-3H3,(H,12,16)
InChIKeyUEIXMMQVGGGRCG-UHFFFAOYSA-N
MW245.39 g/mol
LogP0.53
Rot. Bonds3

About N-(1-methoxypropan-2-yl)-4-methyl-1,4-diazepane-1-carbothioamide

N-(1-methoxypropan-2-yl)-4-methyl-1,4-diazepane-1-carbothioamide (PubChem CID 115570223) has the molecular formula C11H23N3OS and a molecular weight of 245.39 g/mol. Its IUPAC name is N-(1-methoxypropan-2-yl)-4-methyl-1,4-diazepane-1-carbothioamide.

Molecular Properties

Compound NameN-(1-methoxypropan-2-yl)-4-methyl-1,4-diazepane-1-carbothioamide
PubChem CID115570223
Molecular FormulaC11H23N3OS
Molecular Weight245.39 g/mol
Exact Mass245.16
IUPAC NameN-(1-methoxypropan-2-yl)-4-methyl-1,4-diazepane-1-carbothioamide
SMILESCOCC(C)NC(=S)N1CCCN(C)CC1
InChIInChI=1S/C11H23N3OS/c1-10(9-15-3)12-11(16)14-6-4-5-13(2)7-8-14/h10H,4-9H2,1-3H3,(H,12,16)
InChIKeyUEIXMMQVGGGRCG-UHFFFAOYSA-N
XLogP0.53
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-butan-2-yl-N-(1-methoxypropan-2-yl)piperazine-1-carbothioamide
CID 116508341
N-(1-methoxypropan-2-yl)-4-methyl-3-oxopiperazine-1-carbothioamide
CID 115643150
N-(1-methoxypropan-2-yl)-4-propylazepane-1-carbothioamide
CID 115598191
3-ethyl-N-(1-methoxypropan-2-yl)piperidine-1-carbothioamide
CID 115580652
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
3-ethoxy-N-(1-methoxypropan-2-yl)piperidine-1-carbothioamide
CID 113227054
N-(1-methoxypropan-2-yl)-3-pyrrolidin-1-ylpyrrolidine-1-carbothioamide
CID 113230370
N-[2,6-di(propan-2-yl)phenyl]-4-methyl-1,4-diazepane-1-carbothioamide
CID 71940901
1-(1-methoxypropan-2-yl)-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 111234702
2-(2-methoxyethylamino)-1-(4-methyl-1,4-diazepan-1-yl)ethanone
CID 79281462
N-[(2S)-1-methoxypropan-2-yl]-4-propylpiperazine-1-carboxamide
CID 97098734

Frequently Asked Questions

What is the IUPAC name of N-(1-methoxypropan-2-yl)-4-methyl-1,4-diazepane-1-carbothioamide?
The IUPAC name of N-(1-methoxypropan-2-yl)-4-methyl-1,4-diazepane-1-carbothioamide (CID 115570223) is N-(1-methoxypropan-2-yl)-4-methyl-1,4-diazepane-1-carbothioamide.
What is the SMILES notation for N-(1-methoxypropan-2-yl)-4-methyl-1,4-diazepane-1-carbothioamide?
The canonical SMILES for N-(1-methoxypropan-2-yl)-4-methyl-1,4-diazepane-1-carbothioamide is COCC(C)NC(=S)N1CCCN(C)CC1.
What is the InChIKey of N-(1-methoxypropan-2-yl)-4-methyl-1,4-diazepane-1-carbothioamide?
The InChIKey is UEIXMMQVGGGRCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3OS/c1-10(9-15-3)12-11(16)14-6-4-5-13(2)7-8-14/h10H,4-9H2,1-3H3,(H,12,16).
What are the key properties of N-(1-methoxypropan-2-yl)-4-methyl-1,4-diazepane-1-carbothioamide?
N-(1-methoxypropan-2-yl)-4-methyl-1,4-diazepane-1-carbothioamide has a molecular weight of 245.39 g/mol, XLogP of 0.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methoxypropan-2-yl)-4-methyl-1,4-diazepane-1-carbothioamide is sourced from PubChem (CID 115570223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).