1-(4-methoxyphenyl)-3-(thiophene-2-carbonylamino)thiourea

C13H13N3O2S2 — CID 848930

IUPAC1-(4-methoxyphenyl)-3-(thiophene-2-carbonylamino)thiourea
SMILESCOc1ccc(NC(=S)NNC(=O)c2cccs2)cc1
InChIInChI=1S/C13H13N3O2S2/c1-18-10-6-4-9(5-7-10)14-13(19)16-15-12(17)11-3-2-8-20-11/h2-8H,1H3,(H,15,17)(H2,14,16,19)
InChIKeyCDMJIFSWLUXAQT-UHFFFAOYSA-N
MW307.40 g/mol
LogP2.39
Rot. Bonds3

About 1-(4-methoxyphenyl)-3-(thiophene-2-carbonylamino)thiourea

1-(4-methoxyphenyl)-3-(thiophene-2-carbonylamino)thiourea (PubChem CID 848930) has the molecular formula C13H13N3O2S2 and a molecular weight of 307.40 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-(thiophene-2-carbonylamino)thiourea.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-(thiophene-2-carbonylamino)thiourea
PubChem CID848930
Molecular FormulaC13H13N3O2S2
Molecular Weight307.40 g/mol
Exact Mass307.04
IUPAC Name1-(4-methoxyphenyl)-3-(thiophene-2-carbonylamino)thiourea
SMILESCOc1ccc(NC(=S)NNC(=O)c2cccs2)cc1
InChIInChI=1S/C13H13N3O2S2/c1-18-10-6-4-9(5-7-10)14-13(19)16-15-12(17)11-3-2-8-20-11/h2-8H,1H3,(H,15,17)(H2,14,16,19)
InChIKeyCDMJIFSWLUXAQT-UHFFFAOYSA-N
XLogP2.39
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3-(thiophene-2-carbonylamino)thiourea?
The IUPAC name of 1-(4-methoxyphenyl)-3-(thiophene-2-carbonylamino)thiourea (CID 848930) is 1-(4-methoxyphenyl)-3-(thiophene-2-carbonylamino)thiourea.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-(thiophene-2-carbonylamino)thiourea?
The canonical SMILES for 1-(4-methoxyphenyl)-3-(thiophene-2-carbonylamino)thiourea is COc1ccc(NC(=S)NNC(=O)c2cccs2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-(thiophene-2-carbonylamino)thiourea?
The InChIKey is CDMJIFSWLUXAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S2/c1-18-10-6-4-9(5-7-10)14-13(19)16-15-12(17)11-3-2-8-20-11/h2-8H,1H3,(H,15,17)(H2,14,16,19).
What are the key properties of 1-(4-methoxyphenyl)-3-(thiophene-2-carbonylamino)thiourea?
1-(4-methoxyphenyl)-3-(thiophene-2-carbonylamino)thiourea has a molecular weight of 307.40 g/mol, XLogP of 2.39, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-(thiophene-2-carbonylamino)thiourea is sourced from PubChem (CID 848930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).