[2-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl] N,N-dimethylcarbamodithioate

C16H26ClN5OS2 — CID 3708697

IUPAC[2-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl] N,N-dimethylcarbamodithioate
SMILESCc1nn(C)c(Cl)c1CN1CCCN(C(=O)CSC(=S)N(C)C)CC1
InChIInChI=1S/C16H26ClN5OS2/c1-12-13(15(17)20(4)18-12)10-21-6-5-7-22(9-8-21)14(23)11-25-16(24)19(2)3/h5-11H2,1-4H3
InChIKeyYVWDNIISUOISBP-UHFFFAOYSA-N
MW404.01 g/mol
LogP2.00
Rot. Bonds4

About [2-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl] N,N-dimethylcarbamodithioate

[2-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl] N,N-dimethylcarbamodithioate (PubChem CID 3708697) has the molecular formula C16H26ClN5OS2 and a molecular weight of 404.01 g/mol. Its IUPAC name is [2-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl] N,N-dimethylcarbamodithioate.

Molecular Properties

Compound Name[2-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl] N,N-dimethylcarbamodithioate
PubChem CID3708697
Molecular FormulaC16H26ClN5OS2
Molecular Weight404.01 g/mol
Exact Mass403.13
IUPAC Name[2-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl] N,N-dimethylcarbamodithioate
SMILESCc1nn(C)c(Cl)c1CN1CCCN(C(=O)CSC(=S)N(C)C)CC1
InChIInChI=1S/C16H26ClN5OS2/c1-12-13(15(17)20(4)18-12)10-21-6-5-7-22(9-8-21)14(23)11-25-16(24)19(2)3/h5-11H2,1-4H3
InChIKeyYVWDNIISUOISBP-UHFFFAOYSA-N
XLogP2.00
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.01
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-methyl-1,4-diazepane
CID 54918224
ethyl 4-[[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepane-1-carbothioyl]amino]butanoate
CID 3786242
1-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-[(Z)-2-phenylethenyl]sulfanylpropan-1-one
CID 74224906
1-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-(2,4,6-trimethylphenyl)ethane-1,2-dione
CID 74224223
2-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-1-morpholin-4-ylethanone
CID 51301699
2-[2,4-bis(trifluoromethyl)phenyl]-1-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone
CID 3314625
[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 138383559
1-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-naphthalen-1-ylprop-2-yn-1-one
CID 3778508
1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidine-3-carboxamide
CID 54920320
[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone
CID 23966161
1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperazine
CID 43162347
1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4,4-dimethylpiperidine
CID 55157463

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl] N,N-dimethylcarbamodithioate?
The IUPAC name of [2-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl] N,N-dimethylcarbamodithioate (CID 3708697) is [2-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl] N,N-dimethylcarbamodithioate.
What is the SMILES notation for [2-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl] N,N-dimethylcarbamodithioate?
The canonical SMILES for [2-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl] N,N-dimethylcarbamodithioate is Cc1nn(C)c(Cl)c1CN1CCCN(C(=O)CSC(=S)N(C)C)CC1.
What is the InChIKey of [2-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl] N,N-dimethylcarbamodithioate?
The InChIKey is YVWDNIISUOISBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClN5OS2/c1-12-13(15(17)20(4)18-12)10-21-6-5-7-22(9-8-21)14(23)11-25-16(24)19(2)3/h5-11H2,1-4H3.
What are the key properties of [2-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl] N,N-dimethylcarbamodithioate?
[2-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl] N,N-dimethylcarbamodithioate has a molecular weight of 404.01 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl] N,N-dimethylcarbamodithioate is sourced from PubChem (CID 3708697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).