1-(1,1-dioxothiolan-3-yl)-3-[(1,3-diphenylpyrazol-4-yl)methylideneamino]thiourea

C21H21N5O2S2 — CID 5186058

IUPAC1-(1,1-dioxothiolan-3-yl)-3-[(1,3-diphenylpyrazol-4-yl)methylideneamino]thiourea
SMILESO=S1(=O)CCC(NC(=S)NN=Cc2cn(-c3ccccc3)nc2-c2ccccc2)C1
InChIInChI=1S/C21H21N5O2S2/c27-30(28)12-11-18(15-30)23-21(29)24-22-13-17-14-26(19-9-5-2-6-10-19)25-20(17)16-7-3-1-4-8-16/h1-10,13-14,18H,11-12,15H2,(H2,23,24,29)
InChIKeyHKVHJAUEZIXPMM-UHFFFAOYSA-N
MW439.57 g/mol
LogP2.52
Rot. Bonds5

About 1-(1,1-dioxothiolan-3-yl)-3-[(1,3-diphenylpyrazol-4-yl)methylideneamino]thiourea

1-(1,1-dioxothiolan-3-yl)-3-[(1,3-diphenylpyrazol-4-yl)methylideneamino]thiourea (PubChem CID 5186058) has the molecular formula C21H21N5O2S2 and a molecular weight of 439.57 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-[(1,3-diphenylpyrazol-4-yl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-[(1,3-diphenylpyrazol-4-yl)methylideneamino]thiourea
PubChem CID5186058
Molecular FormulaC21H21N5O2S2
Molecular Weight439.57 g/mol
Exact Mass439.11
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-[(1,3-diphenylpyrazol-4-yl)methylideneamino]thiourea
SMILESO=S1(=O)CCC(NC(=S)NN=Cc2cn(-c3ccccc3)nc2-c2ccccc2)C1
InChIInChI=1S/C21H21N5O2S2/c27-30(28)12-11-18(15-30)23-21(29)24-22-13-17-14-26(19-9-5-2-6-10-19)25-20(17)16-7-3-1-4-8-16/h1-10,13-14,18H,11-12,15H2,(H2,23,24,29)
InChIKeyHKVHJAUEZIXPMM-UHFFFAOYSA-N
XLogP2.52
TPSA88.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.57
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(Z)-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-[(3S)-1,1-dioxothiolan-3-yl]thiourea
CID 34257634
1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(Z)-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylideneamino]thiourea
CID 6582911
1-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-3-phenylthiourea
CID 6899908
N-[(Z)-(1,3-diphenylpyrazol-4-yl)methylideneamino]cyclopropanecarboxamide
CID 40646787
(E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 44615016
N-cyclopropyl-N'-[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]oxamide
CID 9352555
N-[(Z)-3-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3-oxoprop-1-en-2-yl]benzamide
CID 98143760
(E)-3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-[(3R)-1,1-dioxothiolan-3-yl]prop-2-enamide
CID 34259160
N-[(3R)-1,1-dioxothiolan-3-yl]-1-[3-(4-iodophenyl)-1-phenylpyrazol-4-yl]methanimine
CID 34257593
1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea
CID 31274685
1-(2,3-dimethylphenyl)-3-[(1,3-diphenylpyrazol-4-yl)methylideneamino]thiourea
CID 3966220
1-[(3,4-dichlorophenyl)methylideneamino]-3-(1,1-dioxothiolan-3-yl)thiourea
CID 2874716

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-[(1,3-diphenylpyrazol-4-yl)methylideneamino]thiourea?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-[(1,3-diphenylpyrazol-4-yl)methylideneamino]thiourea (CID 5186058) is 1-(1,1-dioxothiolan-3-yl)-3-[(1,3-diphenylpyrazol-4-yl)methylideneamino]thiourea.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-[(1,3-diphenylpyrazol-4-yl)methylideneamino]thiourea?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-[(1,3-diphenylpyrazol-4-yl)methylideneamino]thiourea is O=S1(=O)CCC(NC(=S)NN=Cc2cn(-c3ccccc3)nc2-c2ccccc2)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-[(1,3-diphenylpyrazol-4-yl)methylideneamino]thiourea?
The InChIKey is HKVHJAUEZIXPMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2S2/c27-30(28)12-11-18(15-30)23-21(29)24-22-13-17-14-26(19-9-5-2-6-10-19)25-20(17)16-7-3-1-4-8-16/h1-10,13-14,18H,11-12,15H2,(H2,23,24,29).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-[(1,3-diphenylpyrazol-4-yl)methylideneamino]thiourea?
1-(1,1-dioxothiolan-3-yl)-3-[(1,3-diphenylpyrazol-4-yl)methylideneamino]thiourea has a molecular weight of 439.57 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-3-[(1,3-diphenylpyrazol-4-yl)methylideneamino]thiourea is sourced from PubChem (CID 5186058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).