1-(4-nitrophenyl)-3-(2,2,4,4-tetramethyl-3H-chromen-6-yl)thiourea

C20H23N3O3S — CID 5271426

IUPAC1-(4-nitrophenyl)-3-(2,2,4,4-tetramethyl-3H-chromen-6-yl)thiourea
SMILESCC1(C)CC(C)(C)c2cc(NC(=S)Nc3ccc([N+](=O)[O-])cc3)ccc2O1
InChIInChI=1S/C20H23N3O3S/c1-19(2)12-20(3,4)26-17-10-7-14(11-16(17)19)22-18(27)21-13-5-8-15(9-6-13)23(24)25/h5-11H,12H2,1-4H3,(H2,21,22,27)
InChIKeySWSKVAQVKXQAFB-UHFFFAOYSA-N
MW385.49 g/mol
LogP5.24
Rot. Bonds3

About 1-(4-nitrophenyl)-3-(2,2,4,4-tetramethyl-3H-chromen-6-yl)thiourea

1-(4-nitrophenyl)-3-(2,2,4,4-tetramethyl-3H-chromen-6-yl)thiourea (PubChem CID 5271426) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-3-(2,2,4,4-tetramethyl-3H-chromen-6-yl)thiourea.

Molecular Properties

Compound Name1-(4-nitrophenyl)-3-(2,2,4,4-tetramethyl-3H-chromen-6-yl)thiourea
PubChem CID5271426
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC Name1-(4-nitrophenyl)-3-(2,2,4,4-tetramethyl-3H-chromen-6-yl)thiourea
SMILESCC1(C)CC(C)(C)c2cc(NC(=S)Nc3ccc([N+](=O)[O-])cc3)ccc2O1
InChIInChI=1S/C20H23N3O3S/c1-19(2)12-20(3,4)26-17-10-7-14(11-16(17)19)22-18(27)21-13-5-8-15(9-6-13)23(24)25/h5-11H,12H2,1-4H3,(H2,21,22,27)
InChIKeySWSKVAQVKXQAFB-UHFFFAOYSA-N
XLogP5.24
TPSA76.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.49
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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-(4-nitrophenyl)-3-(2,2,4,4-tetramethyl-3H-chromen-6-yl)thiourea?
The IUPAC name of 1-(4-nitrophenyl)-3-(2,2,4,4-tetramethyl-3H-chromen-6-yl)thiourea (CID 5271426) is 1-(4-nitrophenyl)-3-(2,2,4,4-tetramethyl-3H-chromen-6-yl)thiourea.
What is the SMILES notation for 1-(4-nitrophenyl)-3-(2,2,4,4-tetramethyl-3H-chromen-6-yl)thiourea?
The canonical SMILES for 1-(4-nitrophenyl)-3-(2,2,4,4-tetramethyl-3H-chromen-6-yl)thiourea is CC1(C)CC(C)(C)c2cc(NC(=S)Nc3ccc([N+](=O)[O-])cc3)ccc2O1.
What is the InChIKey of 1-(4-nitrophenyl)-3-(2,2,4,4-tetramethyl-3H-chromen-6-yl)thiourea?
The InChIKey is SWSKVAQVKXQAFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S/c1-19(2)12-20(3,4)26-17-10-7-14(11-16(17)19)22-18(27)21-13-5-8-15(9-6-13)23(24)25/h5-11H,12H2,1-4H3,(H2,21,22,27).
What are the key properties of 1-(4-nitrophenyl)-3-(2,2,4,4-tetramethyl-3H-chromen-6-yl)thiourea?
1-(4-nitrophenyl)-3-(2,2,4,4-tetramethyl-3H-chromen-6-yl)thiourea has a molecular weight of 385.49 g/mol, XLogP of 5.24, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-3-(2,2,4,4-tetramethyl-3H-chromen-6-yl)thiourea is sourced from PubChem (CID 5271426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).