1-phenyl-3-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)thiourea

C20H24N2S2 — CID 146403656

IUPAC1-phenyl-3-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)thiourea
SMILESCC1(C)CC(C)(C)c2cc(NC(=S)Nc3ccccc3)ccc2S1
InChIInChI=1S/C20H24N2S2/c1-19(2)13-20(3,4)24-17-11-10-15(12-16(17)19)22-18(23)21-14-8-6-5-7-9-14/h5-12H,13H2,1-4H3,(H2,21,22,23)
InChIKeyRXBIVXQTSZAJMO-UHFFFAOYSA-N
MW356.56 g/mol
LogP6.05
Rot. Bonds2

About 1-phenyl-3-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)thiourea

1-phenyl-3-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)thiourea (PubChem CID 146403656) has the molecular formula C20H24N2S2 and a molecular weight of 356.56 g/mol. Its IUPAC name is 1-phenyl-3-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)thiourea.

Molecular Properties

Compound Name1-phenyl-3-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)thiourea
PubChem CID146403656
Molecular FormulaC20H24N2S2
Molecular Weight356.56 g/mol
Exact Mass356.14
IUPAC Name1-phenyl-3-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)thiourea
SMILESCC1(C)CC(C)(C)c2cc(NC(=S)Nc3ccccc3)ccc2S1
InChIInChI=1S/C20H24N2S2/c1-19(2)13-20(3,4)24-17-11-10-15(12-16(17)19)22-18(23)21-14-8-6-5-7-9-14/h5-12H,13H2,1-4H3,(H2,21,22,23)
InChIKeyRXBIVXQTSZAJMO-UHFFFAOYSA-N
XLogP6.05
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.56
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)thiourea?
The IUPAC name of 1-phenyl-3-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)thiourea (CID 146403656) is 1-phenyl-3-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)thiourea.
What is the SMILES notation for 1-phenyl-3-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)thiourea?
The canonical SMILES for 1-phenyl-3-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)thiourea is CC1(C)CC(C)(C)c2cc(NC(=S)Nc3ccccc3)ccc2S1.
What is the InChIKey of 1-phenyl-3-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)thiourea?
The InChIKey is RXBIVXQTSZAJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2S2/c1-19(2)13-20(3,4)24-17-11-10-15(12-16(17)19)22-18(23)21-14-8-6-5-7-9-14/h5-12H,13H2,1-4H3,(H2,21,22,23).
What are the key properties of 1-phenyl-3-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)thiourea?
1-phenyl-3-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)thiourea has a molecular weight of 356.56 g/mol, XLogP of 6.05, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)thiourea is sourced from PubChem (CID 146403656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).