1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(Z)-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylideneamino]thiourea

C21H20N6O4S2 — CID 6582911

IUPAC1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(Z)-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylideneamino]thiourea
SMILESO=[N+]([O-])c1cccc(-c2nn(-c3ccccc3)cc2/C=N\NC(=S)N[C@H]2CCS(=O)(=O)C2)c1
InChIInChI=1S/C21H20N6O4S2/c28-27(29)19-8-4-5-15(11-19)20-16(13-26(25-20)18-6-2-1-3-7-18)12-22-24-21(32)23-17-9-10-33(30,31)14-17/h1-8,11-13,17H,9-10,14H2,(H2,23,24,32)/b22-12-/t17-/m0/s1
InChIKeyCEPDNYZBGLJOKT-SLCIXIPPSA-N
MW484.56 g/mol
LogP2.43
Rot. Bonds6

About 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(Z)-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylideneamino]thiourea

1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(Z)-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylideneamino]thiourea (PubChem CID 6582911) has the molecular formula C21H20N6O4S2 and a molecular weight of 484.56 g/mol. Its IUPAC name is 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(Z)-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylideneamino]thiourea.

Molecular Properties

Compound Name1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(Z)-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylideneamino]thiourea
PubChem CID6582911
Molecular FormulaC21H20N6O4S2
Molecular Weight484.56 g/mol
Exact Mass484.10
IUPAC Name1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(Z)-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylideneamino]thiourea
SMILESO=[N+]([O-])c1cccc(-c2nn(-c3ccccc3)cc2/C=N\NC(=S)N[C@H]2CCS(=O)(=O)C2)c1
InChIInChI=1S/C21H20N6O4S2/c28-27(29)19-8-4-5-15(11-19)20-16(13-26(25-20)18-6-2-1-3-7-18)12-22-24-21(32)23-17-9-10-33(30,31)14-17/h1-8,11-13,17H,9-10,14H2,(H2,23,24,32)/b22-12-/t17-/m0/s1
InChIKeyCEPDNYZBGLJOKT-SLCIXIPPSA-N
XLogP2.43
TPSA131.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-(1,1-dioxothiolan-3-yl)-3-[(1,3-diphenylpyrazol-4-yl)methylideneamino]thiourea
CID 5186058
1-[(Z)-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-[(3S)-1,1-dioxothiolan-3-yl]thiourea
CID 34257634
2-hydroxy-N-[(Z)-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 34257215
2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 3743650
(E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 44615016
N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-nitrobenzamide
CID 2319723
(E)-2-cyano-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enethioamide
CID 2393033
N-[(Z)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-(4-nitrophenoxy)acetamide
CID 6175507
N-[(E)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]cyclohexanecarboxamide
CID 51061602
(E)-3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-[(3R)-1,1-dioxothiolan-3-yl]prop-2-enamide
CID 34259160
1-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-3-phenylthiourea
CID 6899908
N-[(Z)-(1,3-diphenylpyrazol-4-yl)methylideneamino]cyclopropanecarboxamide
CID 40646787

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(Z)-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylideneamino]thiourea?
The IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(Z)-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylideneamino]thiourea (CID 6582911) is 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(Z)-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylideneamino]thiourea.
What is the SMILES notation for 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(Z)-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylideneamino]thiourea?
The canonical SMILES for 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(Z)-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylideneamino]thiourea is O=[N+]([O-])c1cccc(-c2nn(-c3ccccc3)cc2/C=N\NC(=S)N[C@H]2CCS(=O)(=O)C2)c1.
What is the InChIKey of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(Z)-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylideneamino]thiourea?
The InChIKey is CEPDNYZBGLJOKT-SLCIXIPPSA-N. The full InChI is InChI=1S/C21H20N6O4S2/c28-27(29)19-8-4-5-15(11-19)20-16(13-26(25-20)18-6-2-1-3-7-18)12-22-24-21(32)23-17-9-10-33(30,31)14-17/h1-8,11-13,17H,9-10,14H2,(H2,23,24,32)/b22-12-/t17-/m0/s1.
What are the key properties of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(Z)-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylideneamino]thiourea?
1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(Z)-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylideneamino]thiourea has a molecular weight of 484.56 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(Z)-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylideneamino]thiourea is sourced from PubChem (CID 6582911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).