1-[(Z)-[1-benzyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrazol-4-yl]methylideneamino]-3-methylthiourea

C22H23N5O2S — CID 8972985

IUPAC1-[(Z)-[1-benzyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrazol-4-yl]methylideneamino]-3-methylthiourea
SMILESCNC(=S)N/N=C\c1cn(Cc2ccccc2)nc1-c1ccc2c(c1)OCCCO2
InChIInChI=1S/C22H23N5O2S/c1-23-22(30)25-24-13-18-15-27(14-16-6-3-2-4-7-16)26-21(18)17-8-9-19-20(12-17)29-11-5-10-28-19/h2-4,6-9,12-13,15H,5,10-11,14H2,1H3,(H2,23,25,30)/b24-13-
InChIKeyGYGOSZXWKSXRKV-CFRMEGHHSA-N
MW421.53 g/mol
LogP3.19
Rot. Bonds5

About 1-[(Z)-[1-benzyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrazol-4-yl]methylideneamino]-3-methylthiourea

1-[(Z)-[1-benzyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrazol-4-yl]methylideneamino]-3-methylthiourea (PubChem CID 8972985) has the molecular formula C22H23N5O2S and a molecular weight of 421.53 g/mol. Its IUPAC name is 1-[(Z)-[1-benzyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrazol-4-yl]methylideneamino]-3-methylthiourea.

Molecular Properties

Compound Name1-[(Z)-[1-benzyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrazol-4-yl]methylideneamino]-3-methylthiourea
PubChem CID8972985
Molecular FormulaC22H23N5O2S
Molecular Weight421.53 g/mol
Exact Mass421.16
IUPAC Name1-[(Z)-[1-benzyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrazol-4-yl]methylideneamino]-3-methylthiourea
SMILESCNC(=S)N/N=C\c1cn(Cc2ccccc2)nc1-c1ccc2c(c1)OCCCO2
InChIInChI=1S/C22H23N5O2S/c1-23-22(30)25-24-13-18-15-27(14-16-6-3-2-4-7-16)26-21(18)17-8-9-19-20(12-17)29-11-5-10-28-19/h2-4,6-9,12-13,15H,5,10-11,14H2,1H3,(H2,23,25,30)/b24-13-
InChIKeyGYGOSZXWKSXRKV-CFRMEGHHSA-N
XLogP3.19
TPSA72.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 53.19
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'}

Analyze 1-[(Z)-[1-benzyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrazol-4-yl]methylideneamino]-3-methylthiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(Z)-(1-benzyl-3-phenylpyrazol-4-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 9410457
(E)-3-[1-benzyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrazol-4-yl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 24505491
N'-[(Z)-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]methylideneamino]-N-propan-2-yloxamide
CID 9351858
N-[(1-benzyl-3-phenylpyrazol-4-yl)methylideneamino]-5-methylthiophene-2-carboxamide
CID 4504151
N-[(Z)-[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]methylideneamino]acetamide
CID 9143206
N-[(Z)-[1-benzyl-3-(3-methylphenyl)pyrazol-4-yl]methylideneamino]furan-2-carboxamide
CID 9175450
N-[(Z)-[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]methylideneamino]-2-methylfuran-3-carboxamide
CID 9147632
N-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]-N-ethylethanamine
CID 70775023
3-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]prop-2-enoic acid
CID 4961903
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-propylpyrazole-4-carbaldehyde
CID 61266108
N-[[1-benzyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrazol-4-yl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
CID 42892462
N-[(Z)-[1-benzyl-3-(4-methoxyphenyl)pyrazol-4-yl]methylideneamino]furan-2-carboxamide
CID 9231529

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-[1-benzyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrazol-4-yl]methylideneamino]-3-methylthiourea?
The IUPAC name of 1-[(Z)-[1-benzyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrazol-4-yl]methylideneamino]-3-methylthiourea (CID 8972985) is 1-[(Z)-[1-benzyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrazol-4-yl]methylideneamino]-3-methylthiourea.
What is the SMILES notation for 1-[(Z)-[1-benzyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrazol-4-yl]methylideneamino]-3-methylthiourea?
The canonical SMILES for 1-[(Z)-[1-benzyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrazol-4-yl]methylideneamino]-3-methylthiourea is CNC(=S)N/N=C\c1cn(Cc2ccccc2)nc1-c1ccc2c(c1)OCCCO2.
What is the InChIKey of 1-[(Z)-[1-benzyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrazol-4-yl]methylideneamino]-3-methylthiourea?
The InChIKey is GYGOSZXWKSXRKV-CFRMEGHHSA-N. The full InChI is InChI=1S/C22H23N5O2S/c1-23-22(30)25-24-13-18-15-27(14-16-6-3-2-4-7-16)26-21(18)17-8-9-19-20(12-17)29-11-5-10-28-19/h2-4,6-9,12-13,15H,5,10-11,14H2,1H3,(H2,23,25,30)/b24-13-.
What are the key properties of 1-[(Z)-[1-benzyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrazol-4-yl]methylideneamino]-3-methylthiourea?
1-[(Z)-[1-benzyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrazol-4-yl]methylideneamino]-3-methylthiourea has a molecular weight of 421.53 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-[1-benzyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrazol-4-yl]methylideneamino]-3-methylthiourea is sourced from PubChem (CID 8972985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).