N-(4-bromo-2-chlorophenyl)-4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carbothioamide

C18H20BrClN4S — CID 3809810

IUPACN-(4-bromo-2-chlorophenyl)-4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carbothioamide
SMILESS=C(Nc1ccc(Br)cc1Cl)N1CCCN(Cc2ccncc2)CC1
InChIInChI=1S/C18H20BrClN4S/c19-15-2-3-17(16(20)12-15)22-18(25)24-9-1-8-23(10-11-24)13-14-4-6-21-7-5-14/h2-7,12H,1,8-11,13H2,(H,22,25)
InChIKeyQZPUCGUMVXGXTE-UHFFFAOYSA-N
MW439.81 g/mol
LogP4.40
Rot. Bonds3

About N-(4-bromo-2-chlorophenyl)-4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carbothioamide

N-(4-bromo-2-chlorophenyl)-4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carbothioamide (PubChem CID 3809810) has the molecular formula C18H20BrClN4S and a molecular weight of 439.81 g/mol. Its IUPAC name is N-(4-bromo-2-chlorophenyl)-4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carbothioamide.

Molecular Properties

Compound NameN-(4-bromo-2-chlorophenyl)-4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carbothioamide
PubChem CID3809810
Molecular FormulaC18H20BrClN4S
Molecular Weight439.81 g/mol
Exact Mass438.03
IUPAC NameN-(4-bromo-2-chlorophenyl)-4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carbothioamide
SMILESS=C(Nc1ccc(Br)cc1Cl)N1CCCN(Cc2ccncc2)CC1
InChIInChI=1S/C18H20BrClN4S/c19-15-2-3-17(16(20)12-15)22-18(25)24-9-1-8-23(10-11-24)13-14-4-6-21-7-5-14/h2-7,12H,1,8-11,13H2,(H,22,25)
InChIKeyQZPUCGUMVXGXTE-UHFFFAOYSA-N
XLogP4.40
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.81
LogP ≤ 54.40
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-[4-[[4-[(4-bromo-2-chlorophenyl)carbamothioyl]-1,4-diazepan-1-yl]methyl]phenyl]acetamide
CID 23825392
2-[4-[(4-bromo-2-chlorophenyl)carbamothioyl]-1,4-diazepan-1-yl]-N-(2-phenylethyl)acetamide
CID 3834791
4-(pyridin-4-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]-1,4-diazepane-1-carbothioamide
CID 3333789
N-(4-bromo-2-chlorophenyl)-4-(4-hydroxyphenyl)piperazine-1-carbothioamide
CID 17374190
N-(4-propan-2-ylphenyl)-4-(pyridin-4-ylmethyl)piperazine-1-carbothioamide
CID 9214905
N-(2,5-dichlorophenyl)-4-[(3,4-dichlorophenyl)methyl]piperazine-1-carbothioamide
CID 19574561
N-(2,4-dichlorophenyl)-4-[(3-methylphenyl)methyl]piperazine-1-carbothioamide
CID 19289628
4-acetyl-N-(2-chloro-4-methylphenyl)-1,4-diazepane-1-carbothioamide
CID 3550646
1-(pyridin-4-ylmethyl)-4-[[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]methyl]piperazine
CID 132515507
N-(4-chloro-2-methylphenyl)-4-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide
CID 3447571
N-(2-chlorophenyl)-4-[(3-hydroxyphenyl)methyl]piperazine-1-carbothioamide
CID 100569705
N-(3-ethylphenyl)-4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbothioamide
CID 23823523

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-chlorophenyl)-4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carbothioamide?
The IUPAC name of N-(4-bromo-2-chlorophenyl)-4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carbothioamide (CID 3809810) is N-(4-bromo-2-chlorophenyl)-4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carbothioamide.
What is the SMILES notation for N-(4-bromo-2-chlorophenyl)-4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carbothioamide?
The canonical SMILES for N-(4-bromo-2-chlorophenyl)-4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carbothioamide is S=C(Nc1ccc(Br)cc1Cl)N1CCCN(Cc2ccncc2)CC1.
What is the InChIKey of N-(4-bromo-2-chlorophenyl)-4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carbothioamide?
The InChIKey is QZPUCGUMVXGXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrClN4S/c19-15-2-3-17(16(20)12-15)22-18(25)24-9-1-8-23(10-11-24)13-14-4-6-21-7-5-14/h2-7,12H,1,8-11,13H2,(H,22,25).
What are the key properties of N-(4-bromo-2-chlorophenyl)-4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carbothioamide?
N-(4-bromo-2-chlorophenyl)-4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carbothioamide has a molecular weight of 439.81 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-chlorophenyl)-4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carbothioamide is sourced from PubChem (CID 3809810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).