1-(2-ethynylphenyl)-3-[(2-methoxyphenyl)methylideneamino]thiourea

C17H15N3OS — CID 123144598

IUPAC1-(2-ethynylphenyl)-3-[(2-methoxyphenyl)methylideneamino]thiourea
SMILESC#Cc1ccccc1NC(=S)NN=Cc1ccccc1OC
InChIInChI=1S/C17H15N3OS/c1-3-13-8-4-6-10-15(13)19-17(22)20-18-12-14-9-5-7-11-16(14)21-2/h1,4-12H,2H3,(H2,19,20,22)
InChIKeyODTDIBURDKVEAS-UHFFFAOYSA-N
MW309.39 g/mol
LogP3.00
Rot. Bonds4

About 1-(2-ethynylphenyl)-3-[(2-methoxyphenyl)methylideneamino]thiourea

1-(2-ethynylphenyl)-3-[(2-methoxyphenyl)methylideneamino]thiourea (PubChem CID 123144598) has the molecular formula C17H15N3OS and a molecular weight of 309.39 g/mol. Its IUPAC name is 1-(2-ethynylphenyl)-3-[(2-methoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(2-ethynylphenyl)-3-[(2-methoxyphenyl)methylideneamino]thiourea
PubChem CID123144598
Molecular FormulaC17H15N3OS
Molecular Weight309.39 g/mol
Exact Mass309.09
IUPAC Name1-(2-ethynylphenyl)-3-[(2-methoxyphenyl)methylideneamino]thiourea
SMILESC#Cc1ccccc1NC(=S)NN=Cc1ccccc1OC
InChIInChI=1S/C17H15N3OS/c1-3-13-8-4-6-10-15(13)19-17(22)20-18-12-14-9-5-7-11-16(14)21-2/h1,4-12H,2H3,(H2,19,20,22)
InChIKeyODTDIBURDKVEAS-UHFFFAOYSA-N
XLogP3.00
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-methoxyphenyl)-3-[(2-methoxyphenyl)methylideneamino]thiourea
CID 2404947
1-(2-chlorophenyl)-3-[(2-methoxyphenyl)methylideneamino]thiourea
CID 75596656
1-[(2-methoxyphenyl)methylideneamino]-3-(2-propan-2-ylphenyl)thiourea
CID 75596667
1-(2-methoxyphenyl)-3-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 6906457
1-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-3-(2-methoxyphenyl)thiourea
CID 6046280
1-[(E)-(2-methoxyphenyl)methylideneamino]-3-(4-methyl-3-pyridinyl)thiourea
CID 88916841
1-(2-methoxy-6-methylphenyl)-3-[(2-methoxyphenyl)methylideneamino]thiourea
CID 123792711
1-(2-methoxyphenyl)-3-[(E)-naphthalen-1-ylmethylideneamino]thiourea
CID 57398965
1-(6-methoxy-4-methyl-3-pyridinyl)-3-[(2-methoxyphenyl)methylideneamino]thiourea
CID 123753156
1-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-(2-methoxyphenyl)thiourea
CID 6903336
1-(4-fluoro-3-methylphenyl)-3-[(2-methoxyphenyl)methylideneamino]thiourea
CID 123526683
1-[(E)-1H-indol-3-ylmethylideneamino]-3-(2-methoxyphenyl)thiourea
CID 135683948

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethynylphenyl)-3-[(2-methoxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-(2-ethynylphenyl)-3-[(2-methoxyphenyl)methylideneamino]thiourea (CID 123144598) is 1-(2-ethynylphenyl)-3-[(2-methoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-(2-ethynylphenyl)-3-[(2-methoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-(2-ethynylphenyl)-3-[(2-methoxyphenyl)methylideneamino]thiourea is C#Cc1ccccc1NC(=S)NN=Cc1ccccc1OC.
What is the InChIKey of 1-(2-ethynylphenyl)-3-[(2-methoxyphenyl)methylideneamino]thiourea?
The InChIKey is ODTDIBURDKVEAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3OS/c1-3-13-8-4-6-10-15(13)19-17(22)20-18-12-14-9-5-7-11-16(14)21-2/h1,4-12H,2H3,(H2,19,20,22).
What are the key properties of 1-(2-ethynylphenyl)-3-[(2-methoxyphenyl)methylideneamino]thiourea?
1-(2-ethynylphenyl)-3-[(2-methoxyphenyl)methylideneamino]thiourea has a molecular weight of 309.39 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethynylphenyl)-3-[(2-methoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 123144598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).