N-(3-methoxypropyl)-4-propylazepane-1-carbothioamide

C14H28N2OS — CID 115598192

IUPACN-(3-methoxypropyl)-4-propylazepane-1-carbothioamide
SMILESCCCC1CCCN(C(=S)NCCCOC)CC1
InChIInChI=1S/C14H28N2OS/c1-3-6-13-7-4-10-16(11-8-13)14(18)15-9-5-12-17-2/h13H,3-12H2,1-2H3,(H,15,18)
InChIKeyYBQVFGMJCIGTSO-UHFFFAOYSA-N
MW272.46 g/mol
LogP2.80
Rot. Bonds6

About N-(3-methoxypropyl)-4-propylazepane-1-carbothioamide

N-(3-methoxypropyl)-4-propylazepane-1-carbothioamide (PubChem CID 115598192) has the molecular formula C14H28N2OS and a molecular weight of 272.46 g/mol. Its IUPAC name is N-(3-methoxypropyl)-4-propylazepane-1-carbothioamide.

Molecular Properties

Compound NameN-(3-methoxypropyl)-4-propylazepane-1-carbothioamide
PubChem CID115598192
Molecular FormulaC14H28N2OS
Molecular Weight272.46 g/mol
Exact Mass272.19
IUPAC NameN-(3-methoxypropyl)-4-propylazepane-1-carbothioamide
SMILESCCCC1CCCN(C(=S)NCCCOC)CC1
InChIInChI=1S/C14H28N2OS/c1-3-6-13-7-4-10-16(11-8-13)14(18)15-9-5-12-17-2/h13H,3-12H2,1-2H3,(H,15,18)
InChIKeyYBQVFGMJCIGTSO-UHFFFAOYSA-N
XLogP2.80
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-ethyl-N-(3-methoxypropyl)piperidine-1-carbothioamide
CID 115587885
4-tert-butyl-N-(3-methoxypropyl)piperidine-1-carbothioamide
CID 113236851
N-(1-methoxypropan-2-yl)-4-propylazepane-1-carbothioamide
CID 115598191
4-(cyclopropylmethyl)-N-(3-methoxypropyl)piperazine-1-carbothioamide
CID 115587768
N-(3-methoxypropyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbothioamide
CID 115690715
4-[(dimethylamino)methyl]-N-(2-methoxyethyl)piperidine-1-carbothioamide
CID 113224046
N-butyl-4-propan-2-ylazepane-1-carbothioamide
CID 115627656
N-butyl-3-(2-hydroxyethyl)piperidine-1-carbothioamide
CID 107227314
N-butylazetidine-1-carbothioamide
CID 115576699
N-butyl-4-tert-butylpiperidine-1-carbothioamide
CID 115629754
1-(3-methoxypropyl)-3-[(1-methylpiperidin-3-yl)methyl]thiourea
CID 115618335
N-(3-methoxypropyl)-3-morpholin-4-ylpyrrolidine-1-carbothioamide
CID 115648781

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxypropyl)-4-propylazepane-1-carbothioamide?
The IUPAC name of N-(3-methoxypropyl)-4-propylazepane-1-carbothioamide (CID 115598192) is N-(3-methoxypropyl)-4-propylazepane-1-carbothioamide.
What is the SMILES notation for N-(3-methoxypropyl)-4-propylazepane-1-carbothioamide?
The canonical SMILES for N-(3-methoxypropyl)-4-propylazepane-1-carbothioamide is CCCC1CCCN(C(=S)NCCCOC)CC1.
What is the InChIKey of N-(3-methoxypropyl)-4-propylazepane-1-carbothioamide?
The InChIKey is YBQVFGMJCIGTSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2OS/c1-3-6-13-7-4-10-16(11-8-13)14(18)15-9-5-12-17-2/h13H,3-12H2,1-2H3,(H,15,18).
What are the key properties of N-(3-methoxypropyl)-4-propylazepane-1-carbothioamide?
N-(3-methoxypropyl)-4-propylazepane-1-carbothioamide has a molecular weight of 272.46 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypropyl)-4-propylazepane-1-carbothioamide is sourced from PubChem (CID 115598192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).