N-[(2-chlorophenyl)methyl]-4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepane-1-carbothioamide

C20H25ClN4S — CID 23934915

IUPACN-[(2-chlorophenyl)methyl]-4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepane-1-carbothioamide
SMILESCc1cccc(CN2CCCN(C(=S)NCc3ccccc3Cl)CC2)n1
InChIInChI=1S/C20H25ClN4S/c1-16-6-4-8-18(23-16)15-24-10-5-11-25(13-12-24)20(26)22-14-17-7-2-3-9-19(17)21/h2-4,6-9H,5,10-15H2,1H3,(H,22,26)
InChIKeyBCLURZLSVNYLDE-UHFFFAOYSA-N
MW388.97 g/mol
LogP3.63
Rot. Bonds4

About N-[(2-chlorophenyl)methyl]-4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepane-1-carbothioamide

N-[(2-chlorophenyl)methyl]-4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepane-1-carbothioamide (PubChem CID 23934915) has the molecular formula C20H25ClN4S and a molecular weight of 388.97 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepane-1-carbothioamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepane-1-carbothioamide
PubChem CID23934915
Molecular FormulaC20H25ClN4S
Molecular Weight388.97 g/mol
Exact Mass388.15
IUPAC NameN-[(2-chlorophenyl)methyl]-4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepane-1-carbothioamide
SMILESCc1cccc(CN2CCCN(C(=S)NCc3ccccc3Cl)CC2)n1
InChIInChI=1S/C20H25ClN4S/c1-16-6-4-8-18(23-16)15-24-10-5-11-25(13-12-24)20(26)22-14-17-7-2-3-9-19(17)21/h2-4,6-9H,5,10-15H2,1H3,(H,22,26)
InChIKeyBCLURZLSVNYLDE-UHFFFAOYSA-N
XLogP3.63
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.97
LogP ≤ 53.63
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

2-[4-[(2-chlorophenyl)methylcarbamothioyl]-1,4-diazepan-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 4983370
N-[1-(4-fluorophenyl)ethyl]-4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepane-1-carbothioamide
CID 23739841
4-[(2-chlorophenyl)methyl]-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide
CID 134437755
[2-[[4-[(6-methyl-2-pyridinyl)methyl]piperazin-1-yl]methyl]phenyl]methanol
CID 46982833
4-[(2-chlorophenyl)methyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]piperazine-1-carbothioamide
CID 19574540
1-(2-chlorophenyl)-N-[(6-methyl-2-pyridinyl)methyl]methanamine
CID 60961132
(6-chloro-2-methylimidazo[1,2-a]pyridin-3-yl)-[4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepan-1-yl]methanone
CID 46957604
2-[2-[4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepan-1-yl]-2-oxoethoxy]benzamide
CID 23853459
1-[(6-methyl-2-pyridinyl)methyl]-4-[(3-methylthiophen-2-yl)methyl]-1,4-diazepane
CID 3867256
[4-[(2-chlorophenyl)methyl]-1,4-diazepan-1-yl]-phenylmethanone
CID 86923546
1-[(6-methyl-2-pyridinyl)methyl]-4-pyrimidin-2-yl-1,4-diazepane
CID 95811450
2-methyl-1-[(6-methyl-2-pyridinyl)methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111394473

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepane-1-carbothioamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepane-1-carbothioamide (CID 23934915) is N-[(2-chlorophenyl)methyl]-4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepane-1-carbothioamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepane-1-carbothioamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepane-1-carbothioamide is Cc1cccc(CN2CCCN(C(=S)NCc3ccccc3Cl)CC2)n1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepane-1-carbothioamide?
The InChIKey is BCLURZLSVNYLDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4S/c1-16-6-4-8-18(23-16)15-24-10-5-11-25(13-12-24)20(26)22-14-17-7-2-3-9-19(17)21/h2-4,6-9H,5,10-15H2,1H3,(H,22,26).
What are the key properties of N-[(2-chlorophenyl)methyl]-4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepane-1-carbothioamide?
N-[(2-chlorophenyl)methyl]-4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepane-1-carbothioamide has a molecular weight of 388.97 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepane-1-carbothioamide is sourced from PubChem (CID 23934915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).