1-[(4-fluorophenyl)methyl]-3-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)thiourea

C21H25FN2S2 — CID 155567544

IUPAC1-[(4-fluorophenyl)methyl]-3-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)thiourea
SMILESCC1(C)CC(C)(C)c2cc(NC(=S)NCc3ccc(F)cc3)ccc2S1
InChIInChI=1S/C21H25FN2S2/c1-20(2)13-21(3,4)26-18-10-9-16(11-17(18)20)24-19(25)23-12-14-5-7-15(22)8-6-14/h5-11H,12-13H2,1-4H3,(H2,23,24,25)
InChIKeyBUOAZNUEMZJWIW-UHFFFAOYSA-N
MW388.58 g/mol
LogP5.86
Rot. Bonds3

About 1-[(4-fluorophenyl)methyl]-3-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)thiourea

1-[(4-fluorophenyl)methyl]-3-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)thiourea (PubChem CID 155567544) has the molecular formula C21H25FN2S2 and a molecular weight of 388.58 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)thiourea.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)thiourea
PubChem CID155567544
Molecular FormulaC21H25FN2S2
Molecular Weight388.58 g/mol
Exact Mass388.14
IUPAC Name1-[(4-fluorophenyl)methyl]-3-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)thiourea
SMILESCC1(C)CC(C)(C)c2cc(NC(=S)NCc3ccc(F)cc3)ccc2S1
InChIInChI=1S/C21H25FN2S2/c1-20(2)13-21(3,4)26-18-10-9-16(11-17(18)20)24-19(25)23-12-14-5-7-15(22)8-6-14/h5-11H,12-13H2,1-4H3,(H2,23,24,25)
InChIKeyBUOAZNUEMZJWIW-UHFFFAOYSA-N
XLogP5.86
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.58
LogP ≤ 55.86
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-[(4-fluorophenyl)methyl]-3-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)thiourea?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)thiourea (CID 155567544) is 1-[(4-fluorophenyl)methyl]-3-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)thiourea.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)thiourea?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)thiourea is CC1(C)CC(C)(C)c2cc(NC(=S)NCc3ccc(F)cc3)ccc2S1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)thiourea?
The InChIKey is BUOAZNUEMZJWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2S2/c1-20(2)13-21(3,4)26-18-10-9-16(11-17(18)20)24-19(25)23-12-14-5-7-15(22)8-6-14/h5-11H,12-13H2,1-4H3,(H2,23,24,25).
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)thiourea?
1-[(4-fluorophenyl)methyl]-3-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)thiourea has a molecular weight of 388.58 g/mol, XLogP of 5.86, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)thiourea is sourced from PubChem (CID 155567544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).