1-ethyl-3-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]thiourea

C22H25N5OS — CID 4064501

IUPAC1-ethyl-3-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]thiourea
SMILESCCCOc1ccc(-c2nn(-c3ccccc3)cc2C=NNC(=S)NCC)cc1
InChIInChI=1S/C22H25N5OS/c1-3-14-28-20-12-10-17(11-13-20)21-18(15-24-25-22(29)23-4-2)16-27(26-21)19-8-6-5-7-9-19/h5-13,15-16H,3-4,14H2,1-2H3,(H2,23,25,29)
InChIKeyKTBBJPAMGARJIM-UHFFFAOYSA-N
MW407.54 g/mol
LogP4.15
Rot. Bonds8

About 1-ethyl-3-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]thiourea

1-ethyl-3-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]thiourea (PubChem CID 4064501) has the molecular formula C22H25N5OS and a molecular weight of 407.54 g/mol. Its IUPAC name is 1-ethyl-3-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]thiourea
PubChem CID4064501
Molecular FormulaC22H25N5OS
Molecular Weight407.54 g/mol
Exact Mass407.18
IUPAC Name1-ethyl-3-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]thiourea
SMILESCCCOc1ccc(-c2nn(-c3ccccc3)cc2C=NNC(=S)NCC)cc1
InChIInChI=1S/C22H25N5OS/c1-3-14-28-20-12-10-17(11-13-20)21-18(15-24-25-22(29)23-4-2)16-27(26-21)19-8-6-5-7-9-19/h5-13,15-16H,3-4,14H2,1-2H3,(H2,23,25,29)
InChIKeyKTBBJPAMGARJIM-UHFFFAOYSA-N
XLogP4.15
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

3-methyl-N-[(Z)-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide
CID 6249243
4-methyl-N-[2-oxo-2-[(2Z)-2-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]hydrazinyl]ethyl]benzamide
CID 6271933
2-(4-ethylphenoxy)-N-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]acetamide
CID 4123323
N-(2-methylphenyl)-N'-[(Z)-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]oxamide
CID 6028564
2-(4-phenylmethoxyphenoxy)-N-[(Z)-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]acetamide
CID 6309317
N-[2-oxo-2-[2-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]hydrazinyl]ethyl]tetradecanamide
CID 3725202
4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide
CID 6288798
1-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-prop-2-enylthiourea
CID 6882821
4-[(4-methylphenyl)methoxy]-N-[(E)-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]benzamide
CID 45055061
2-(3-chlorophenoxy)-N-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]acetamide
CID 4276530
N-[2-[(2Z)-2-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]-2-oxoethyl]-4-propoxybenzamide
CID 124541152
2-iodo-N-[2-oxo-2-[2-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]hydrazinyl]ethyl]benzamide
CID 4657815

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]thiourea?
The IUPAC name of 1-ethyl-3-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]thiourea (CID 4064501) is 1-ethyl-3-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]thiourea.
What is the SMILES notation for 1-ethyl-3-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]thiourea?
The canonical SMILES for 1-ethyl-3-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]thiourea is CCCOc1ccc(-c2nn(-c3ccccc3)cc2C=NNC(=S)NCC)cc1.
What is the InChIKey of 1-ethyl-3-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]thiourea?
The InChIKey is KTBBJPAMGARJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5OS/c1-3-14-28-20-12-10-17(11-13-20)21-18(15-24-25-22(29)23-4-2)16-27(26-21)19-8-6-5-7-9-19/h5-13,15-16H,3-4,14H2,1-2H3,(H2,23,25,29).
What are the key properties of 1-ethyl-3-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]thiourea?
1-ethyl-3-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]thiourea has a molecular weight of 407.54 g/mol, XLogP of 4.15, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]thiourea is sourced from PubChem (CID 4064501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).