[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] N,N-dimethylcarbamodithioate

C18H18ClN3O2S2 — CID 8007976

IUPAC[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] N,N-dimethylcarbamodithioate
SMILESCN(C)C(=S)SCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1
InChIInChI=1S/C18H18ClN3O2S2/c1-21(2)18(25)26-11-17(23)22-15(16-4-3-9-24-16)10-14(20-22)12-5-7-13(19)8-6-12/h3-9,15H,10-11H2,1-2H3/t15-/m0/s1
InChIKeyMHDMFJNUUDTPLE-HNNXBMFYSA-N
MW407.95 g/mol
LogP4.19
Rot. Bonds4

About [2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] N,N-dimethylcarbamodithioate

[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] N,N-dimethylcarbamodithioate (PubChem CID 8007976) has the molecular formula C18H18ClN3O2S2 and a molecular weight of 407.95 g/mol. Its IUPAC name is [2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] N,N-dimethylcarbamodithioate.

Molecular Properties

Compound Name[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] N,N-dimethylcarbamodithioate
PubChem CID8007976
Molecular FormulaC18H18ClN3O2S2
Molecular Weight407.95 g/mol
Exact Mass407.05
IUPAC Name[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] N,N-dimethylcarbamodithioate
SMILESCN(C)C(=S)SCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1
InChIInChI=1S/C18H18ClN3O2S2/c1-21(2)18(25)26-11-17(23)22-15(16-4-3-9-24-16)10-14(20-22)12-5-7-13(19)8-6-12/h3-9,15H,10-11H2,1-2H3/t15-/m0/s1
InChIKeyMHDMFJNUUDTPLE-HNNXBMFYSA-N
XLogP4.19
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.95
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone
CID 3791502
1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ium-1-ylethanone
CID 7447846
1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-pyridin-2-ylsulfanylethanone
CID 8813845
1-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone
CID 1384335
1-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone
CID 3531835
1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[methyl(thiophen-2-ylmethyl)amino]ethanone
CID 8965838
2-[[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-methylamino]-N-propan-2-ylacetamide
CID 55387403
[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-[(1S)-1-(furan-2-yl)ethyl]azanium
CID 8918753
2-[[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-methylamino]-N-propylacetamide
CID 9302999
1-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-phenylsulfanylethanone
CID 166182196
1-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 4819267
[2-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-methylbut-2-enoate
CID 18273285

Frequently Asked Questions

What is the IUPAC name of [2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] N,N-dimethylcarbamodithioate?
The IUPAC name of [2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] N,N-dimethylcarbamodithioate (CID 8007976) is [2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] N,N-dimethylcarbamodithioate.
What is the SMILES notation for [2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] N,N-dimethylcarbamodithioate?
The canonical SMILES for [2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] N,N-dimethylcarbamodithioate is CN(C)C(=S)SCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1.
What is the InChIKey of [2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] N,N-dimethylcarbamodithioate?
The InChIKey is MHDMFJNUUDTPLE-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H18ClN3O2S2/c1-21(2)18(25)26-11-17(23)22-15(16-4-3-9-24-16)10-14(20-22)12-5-7-13(19)8-6-12/h3-9,15H,10-11H2,1-2H3/t15-/m0/s1.
What are the key properties of [2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] N,N-dimethylcarbamodithioate?
[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] N,N-dimethylcarbamodithioate has a molecular weight of 407.95 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] N,N-dimethylcarbamodithioate is sourced from PubChem (CID 8007976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).