1-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-(4-methoxyphenyl)thiourea

C18H23N5O3S2 — CID 9145799

IUPAC1-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)N/N=C\c2c(C)nn([C@@H]3CCS(=O)(=O)C3)c2C)cc1
InChIInChI=1S/C18H23N5O3S2/c1-12-17(13(2)23(22-12)15-8-9-28(24,25)11-15)10-19-21-18(27)20-14-4-6-16(26-3)7-5-14/h4-7,10,15H,8-9,11H2,1-3H3,(H2,20,21,27)/b19-10-/t15-/m1/s1
InChIKeyNEHUVFWXDAUXBA-SMLKNPDNSA-N
MW421.55 g/mol
LogP2.19
Rot. Bonds5

About 1-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-(4-methoxyphenyl)thiourea

1-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-(4-methoxyphenyl)thiourea (PubChem CID 9145799) has the molecular formula C18H23N5O3S2 and a molecular weight of 421.55 g/mol. Its IUPAC name is 1-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-(4-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-(4-methoxyphenyl)thiourea
PubChem CID9145799
Molecular FormulaC18H23N5O3S2
Molecular Weight421.55 g/mol
Exact Mass421.12
IUPAC Name1-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)N/N=C\c2c(C)nn([C@@H]3CCS(=O)(=O)C3)c2C)cc1
InChIInChI=1S/C18H23N5O3S2/c1-12-17(13(2)23(22-12)15-8-9-28(24,25)11-15)10-19-21-18(27)20-14-4-6-16(26-3)7-5-14/h4-7,10,15H,8-9,11H2,1-3H3,(H2,20,21,27)/b19-10-/t15-/m1/s1
InChIKeyNEHUVFWXDAUXBA-SMLKNPDNSA-N
XLogP2.19
TPSA97.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-(2-fluorophenyl)thiourea
CID 9144023
1-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-propan-2-ylthiourea
CID 9146022
N-[(Z)-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylideneamino]-4-methoxybenzamide
CID 9359244
1-[(Z)-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-pentylthiourea
CID 9155115
(2S)-N-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-2-(4-fluorophenoxy)propanamide
CID 9154538
N-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 51599562
4-chloro-N-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]benzamide
CID 9142909
N-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-4-fluoroaniline
CID 9143080
N-[(Z)-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-4-fluoroaniline
CID 9143083
N-cyclopropyl-N'-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]oxamide
CID 9352742
N-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-2-(4-fluorophenyl)acetamide
CID 9153502
N-[(Z)-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]pyridine-3-carboxamide
CID 9142879

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-(4-methoxyphenyl)thiourea?
The IUPAC name of 1-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-(4-methoxyphenyl)thiourea (CID 9145799) is 1-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-(4-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-(4-methoxyphenyl)thiourea?
The canonical SMILES for 1-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-(4-methoxyphenyl)thiourea is COc1ccc(NC(=S)N/N=C\c2c(C)nn([C@@H]3CCS(=O)(=O)C3)c2C)cc1.
What is the InChIKey of 1-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-(4-methoxyphenyl)thiourea?
The InChIKey is NEHUVFWXDAUXBA-SMLKNPDNSA-N. The full InChI is InChI=1S/C18H23N5O3S2/c1-12-17(13(2)23(22-12)15-8-9-28(24,25)11-15)10-19-21-18(27)20-14-4-6-16(26-3)7-5-14/h4-7,10,15H,8-9,11H2,1-3H3,(H2,20,21,27)/b19-10-/t15-/m1/s1.
What are the key properties of 1-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-(4-methoxyphenyl)thiourea?
1-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-(4-methoxyphenyl)thiourea has a molecular weight of 421.55 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-(4-methoxyphenyl)thiourea is sourced from PubChem (CID 9145799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).