1-(2-methoxyethyl)-3-[(Z)-(1-phenylpyrazol-4-yl)methylideneamino]thiourea

C14H17N5OS — CID 8978981

IUPAC1-(2-methoxyethyl)-3-[(Z)-(1-phenylpyrazol-4-yl)methylideneamino]thiourea
SMILESCOCCNC(=S)N/N=C\c1cnn(-c2ccccc2)c1
InChIInChI=1S/C14H17N5OS/c1-20-8-7-15-14(21)18-16-9-12-10-17-19(11-12)13-5-3-2-4-6-13/h2-6,9-11H,7-8H2,1H3,(H2,15,18,21)/b16-9-
InChIKeyAODFCQJELDSREI-SXGWCWSVSA-N
MW303.39 g/mol
LogP1.32
Rot. Bonds6

About 1-(2-methoxyethyl)-3-[(Z)-(1-phenylpyrazol-4-yl)methylideneamino]thiourea

1-(2-methoxyethyl)-3-[(Z)-(1-phenylpyrazol-4-yl)methylideneamino]thiourea (PubChem CID 8978981) has the molecular formula C14H17N5OS and a molecular weight of 303.39 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-3-[(Z)-(1-phenylpyrazol-4-yl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(2-methoxyethyl)-3-[(Z)-(1-phenylpyrazol-4-yl)methylideneamino]thiourea
PubChem CID8978981
Molecular FormulaC14H17N5OS
Molecular Weight303.39 g/mol
Exact Mass303.12
IUPAC Name1-(2-methoxyethyl)-3-[(Z)-(1-phenylpyrazol-4-yl)methylideneamino]thiourea
SMILESCOCCNC(=S)N/N=C\c1cnn(-c2ccccc2)c1
InChIInChI=1S/C14H17N5OS/c1-20-8-7-15-14(21)18-16-9-12-10-17-19(11-12)13-5-3-2-4-6-13/h2-6,9-11H,7-8H2,1H3,(H2,15,18,21)/b16-9-
InChIKeyAODFCQJELDSREI-SXGWCWSVSA-N
XLogP1.32
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(3,4-dichlorophenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 2378477
1-[(E)-(4-tert-butylphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 6247269
1-[(4-ethylphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 3271002
1-[(4-ethoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 3924940
3-methyl-N-[(Z)-(1-phenylpyrazol-4-yl)methylideneamino]butanamide
CID 8981777
4-ethyl-N-[(Z)-(1-phenylpyrazol-4-yl)methylideneamino]benzamide
CID 8980773
1-(2-methoxyethyl)-3-[(Z)-(3-methoxyphenyl)methylideneamino]thiourea
CID 6041187
N-(2-methoxyethyl)-3-(1-phenylpyrazol-4-yl)prop-2-en-1-amine
CID 79340247
N-[(1-phenylpyrazol-4-yl)methylideneamino]octanamide
CID 5101111
1-(2-methoxyethyl)-3-[(Z)-(5-methylthiophen-2-yl)methylideneamino]thiourea
CID 6383625
1-[(E)-anthracen-9-ylmethylideneamino]-3-(2-methoxyethyl)thiourea
CID 6906755
1-methyl-N-[(Z)-(1-phenylpyrazol-4-yl)methylideneamino]indole-3-carboxamide
CID 8984307

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-3-[(Z)-(1-phenylpyrazol-4-yl)methylideneamino]thiourea?
The IUPAC name of 1-(2-methoxyethyl)-3-[(Z)-(1-phenylpyrazol-4-yl)methylideneamino]thiourea (CID 8978981) is 1-(2-methoxyethyl)-3-[(Z)-(1-phenylpyrazol-4-yl)methylideneamino]thiourea.
What is the SMILES notation for 1-(2-methoxyethyl)-3-[(Z)-(1-phenylpyrazol-4-yl)methylideneamino]thiourea?
The canonical SMILES for 1-(2-methoxyethyl)-3-[(Z)-(1-phenylpyrazol-4-yl)methylideneamino]thiourea is COCCNC(=S)N/N=C\c1cnn(-c2ccccc2)c1.
What is the InChIKey of 1-(2-methoxyethyl)-3-[(Z)-(1-phenylpyrazol-4-yl)methylideneamino]thiourea?
The InChIKey is AODFCQJELDSREI-SXGWCWSVSA-N. The full InChI is InChI=1S/C14H17N5OS/c1-20-8-7-15-14(21)18-16-9-12-10-17-19(11-12)13-5-3-2-4-6-13/h2-6,9-11H,7-8H2,1H3,(H2,15,18,21)/b16-9-.
What are the key properties of 1-(2-methoxyethyl)-3-[(Z)-(1-phenylpyrazol-4-yl)methylideneamino]thiourea?
1-(2-methoxyethyl)-3-[(Z)-(1-phenylpyrazol-4-yl)methylideneamino]thiourea has a molecular weight of 303.39 g/mol, XLogP of 1.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-3-[(Z)-(1-phenylpyrazol-4-yl)methylideneamino]thiourea is sourced from PubChem (CID 8978981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).