N-(3-ethylphenyl)-4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbothioamide

C20H26N4S — CID 23823523

IUPACN-(3-ethylphenyl)-4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbothioamide
SMILESCCc1cccc(NC(=S)N2CCCN(Cc3cccnc3)CC2)c1
InChIInChI=1S/C20H26N4S/c1-2-17-6-3-8-19(14-17)22-20(25)24-11-5-10-23(12-13-24)16-18-7-4-9-21-15-18/h3-4,6-9,14-15H,2,5,10-13,16H2,1H3,(H,22,25)
InChIKeyMAEUNWCDKCJGQF-UHFFFAOYSA-N
MW354.52 g/mol
LogP3.55
Rot. Bonds4

About N-(3-ethylphenyl)-4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbothioamide

N-(3-ethylphenyl)-4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbothioamide (PubChem CID 23823523) has the molecular formula C20H26N4S and a molecular weight of 354.52 g/mol. Its IUPAC name is N-(3-ethylphenyl)-4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbothioamide.

Molecular Properties

Compound NameN-(3-ethylphenyl)-4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbothioamide
PubChem CID23823523
Molecular FormulaC20H26N4S
Molecular Weight354.52 g/mol
Exact Mass354.19
IUPAC NameN-(3-ethylphenyl)-4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbothioamide
SMILESCCc1cccc(NC(=S)N2CCCN(Cc3cccnc3)CC2)c1
InChIInChI=1S/C20H26N4S/c1-2-17-6-3-8-19(14-17)22-20(25)24-11-5-10-23(12-13-24)16-18-7-4-9-21-15-18/h3-4,6-9,14-15H,2,5,10-13,16H2,1H3,(H,22,25)
InChIKeyMAEUNWCDKCJGQF-UHFFFAOYSA-N
XLogP3.55
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.52
LogP ≤ 53.55
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

N-propyl-4-(pyridin-3-ylmethyl)piperazine-1-carbothioamide
CID 19293444
N-(2,5-dimethylphenyl)-4-(pyridin-3-ylmethyl)piperazine-1-carbothioamide
CID 19293442
N-naphthalen-1-yl-4-(pyridin-3-ylmethyl)piperazine-1-carbothioamide
CID 19293421
N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-4-(pyridin-3-ylmethyl)piperazine-1-carbothioamide
CID 19293480
N-naphthalen-2-yl-4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carboxamide
CID 74224967
4-[(3-methoxyphenyl)methyl]-N-phenylpiperazine-1-carbothioamide
CID 19289429
1-(3-ethylphenyl)-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111035328
4-(pyridin-4-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]-1,4-diazepane-1-carbothioamide
CID 3333789
N-(3-chlorophenyl)-4-[(3-methylphenyl)methyl]piperazine-1-carbothioamide
CID 19289602
3-(pyrrolidin-1-ylmethyl)pyridine;dihydrochloride
CID 119103446
[2-(ethylamino)pyrimidin-5-yl]-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 70787566
N-(2-bromophenyl)-4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carboxamide
CID 23993903

Frequently Asked Questions

What is the IUPAC name of N-(3-ethylphenyl)-4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbothioamide?
The IUPAC name of N-(3-ethylphenyl)-4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbothioamide (CID 23823523) is N-(3-ethylphenyl)-4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbothioamide.
What is the SMILES notation for N-(3-ethylphenyl)-4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbothioamide?
The canonical SMILES for N-(3-ethylphenyl)-4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbothioamide is CCc1cccc(NC(=S)N2CCCN(Cc3cccnc3)CC2)c1.
What is the InChIKey of N-(3-ethylphenyl)-4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbothioamide?
The InChIKey is MAEUNWCDKCJGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4S/c1-2-17-6-3-8-19(14-17)22-20(25)24-11-5-10-23(12-13-24)16-18-7-4-9-21-15-18/h3-4,6-9,14-15H,2,5,10-13,16H2,1H3,(H,22,25).
What are the key properties of N-(3-ethylphenyl)-4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbothioamide?
N-(3-ethylphenyl)-4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbothioamide has a molecular weight of 354.52 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethylphenyl)-4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbothioamide is sourced from PubChem (CID 23823523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).