1-(3,4-dimethoxyphenyl)-3-[(2-methylfuran-3-carbonyl)amino]thiourea

C15H17N3O4S — CID 970383

IUPAC1-(3,4-dimethoxyphenyl)-3-[(2-methylfuran-3-carbonyl)amino]thiourea
SMILESCOc1ccc(NC(=S)NNC(=O)c2ccoc2C)cc1OC
InChIInChI=1S/C15H17N3O4S/c1-9-11(6-7-22-9)14(19)17-18-15(23)16-10-4-5-12(20-2)13(8-10)21-3/h4-8H,1-3H3,(H,17,19)(H2,16,18,23)
InChIKeyXERPTSKCMYOKHU-UHFFFAOYSA-N
MW335.39 g/mol
LogP2.24
Rot. Bonds4

About 1-(3,4-dimethoxyphenyl)-3-[(2-methylfuran-3-carbonyl)amino]thiourea

1-(3,4-dimethoxyphenyl)-3-[(2-methylfuran-3-carbonyl)amino]thiourea (PubChem CID 970383) has the molecular formula C15H17N3O4S and a molecular weight of 335.39 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-[(2-methylfuran-3-carbonyl)amino]thiourea.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-3-[(2-methylfuran-3-carbonyl)amino]thiourea
PubChem CID970383
Molecular FormulaC15H17N3O4S
Molecular Weight335.39 g/mol
Exact Mass335.09
IUPAC Name1-(3,4-dimethoxyphenyl)-3-[(2-methylfuran-3-carbonyl)amino]thiourea
SMILESCOc1ccc(NC(=S)NNC(=O)c2ccoc2C)cc1OC
InChIInChI=1S/C15H17N3O4S/c1-9-11(6-7-22-9)14(19)17-18-15(23)16-10-4-5-12(20-2)13(8-10)21-3/h4-8H,1-3H3,(H,17,19)(H2,16,18,23)
InChIKeyXERPTSKCMYOKHU-UHFFFAOYSA-N
XLogP2.24
TPSA84.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_C(9)', 'substructure': 'N/A'}, {'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-(3,4-dimethoxyphenyl)-3-[(2-methylfuran-3-carbonyl)amino]thiourea?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[(2-methylfuran-3-carbonyl)amino]thiourea (CID 970383) is 1-(3,4-dimethoxyphenyl)-3-[(2-methylfuran-3-carbonyl)amino]thiourea.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-3-[(2-methylfuran-3-carbonyl)amino]thiourea?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-[(2-methylfuran-3-carbonyl)amino]thiourea is COc1ccc(NC(=S)NNC(=O)c2ccoc2C)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-3-[(2-methylfuran-3-carbonyl)amino]thiourea?
The InChIKey is XERPTSKCMYOKHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4S/c1-9-11(6-7-22-9)14(19)17-18-15(23)16-10-4-5-12(20-2)13(8-10)21-3/h4-8H,1-3H3,(H,17,19)(H2,16,18,23).
What are the key properties of 1-(3,4-dimethoxyphenyl)-3-[(2-methylfuran-3-carbonyl)amino]thiourea?
1-(3,4-dimethoxyphenyl)-3-[(2-methylfuran-3-carbonyl)amino]thiourea has a molecular weight of 335.39 g/mol, XLogP of 2.24, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-3-[(2-methylfuran-3-carbonyl)amino]thiourea is sourced from PubChem (CID 970383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).