1-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)-1-[[4-(trifluoromethoxy)benzoyl]amino]thiourea

C22H24F3N3O2S2 — CID 146403638

IUPAC1-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)-1-[[4-(trifluoromethoxy)benzoyl]amino]thiourea
SMILESCC1(C)CC(C)(C)c2cc(N(NC(=O)c3ccc(OC(F)(F)F)cc3)C(N)=S)ccc2S1
InChIInChI=1S/C22H24F3N3O2S2/c1-20(2)12-21(3,4)32-17-10-7-14(11-16(17)20)28(19(26)31)27-18(29)13-5-8-15(9-6-13)30-22(23,24)25/h5-11H,12H2,1-4H3,(H2,26,31)(H,27,29)
InChIKeySKDNZHCZLRPMAE-UHFFFAOYSA-N
MW483.58 g/mol
LogP5.53
Rot. Bonds3

About 1-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)-1-[[4-(trifluoromethoxy)benzoyl]amino]thiourea

1-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)-1-[[4-(trifluoromethoxy)benzoyl]amino]thiourea (PubChem CID 146403638) has the molecular formula C22H24F3N3O2S2 and a molecular weight of 483.58 g/mol. Its IUPAC name is 1-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)-1-[[4-(trifluoromethoxy)benzoyl]amino]thiourea.

Molecular Properties

Compound Name1-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)-1-[[4-(trifluoromethoxy)benzoyl]amino]thiourea
PubChem CID146403638
Molecular FormulaC22H24F3N3O2S2
Molecular Weight483.58 g/mol
Exact Mass483.13
IUPAC Name1-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)-1-[[4-(trifluoromethoxy)benzoyl]amino]thiourea
SMILESCC1(C)CC(C)(C)c2cc(N(NC(=O)c3ccc(OC(F)(F)F)cc3)C(N)=S)ccc2S1
InChIInChI=1S/C22H24F3N3O2S2/c1-20(2)12-21(3,4)32-17-10-7-14(11-16(17)20)28(19(26)31)27-18(29)13-5-8-15(9-6-13)30-22(23,24)25/h5-11H,12H2,1-4H3,(H2,26,31)(H,27,29)
InChIKeySKDNZHCZLRPMAE-UHFFFAOYSA-N
XLogP5.53
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.58
LogP ≤ 55.53
H-Bond Donors ≤ 52
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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Related Compounds

N-(1-amino-1-sulfanylidenepropan-2-yl)-4-(trifluoromethoxy)benzamide
CID 116628724
ethane;4-(trifluoromethoxy)benzohydrazide
CID 144580536
N-(4-methylpiperidin-4-yl)-4-(trifluoromethoxy)benzamide;hydrochloride
CID 120567149
methyl 2-[[4-(trifluoromethoxy)benzoyl]amino]thiophene-3-carboxylate
CID 4293499
N-tert-butyl-3-methyl-N'-[4-(trifluoromethoxy)benzoyl]benzohydrazide
CID 70427497
1-benzamido-1-(4-nitrophenyl)thiourea
CID 174603040
2-methoxyethyl 4-(trifluoromethoxy)benzoate
CID 78831247
4-methoxy-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 2678249
methyl 3-amino-4-[[4-(trifluoromethoxy)benzoyl]amino]benzoate
CID 122424116
[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)benzoyl]amino]amino]methyl benzoate
CID 139936900
1-[[C,N-bis(4-chlorophenyl)carbonimidoyl]amino]-1-[4-(trifluoromethoxy)phenyl]urea
CID 54227532
3,4,5-trimethoxy-N'-[4-(trifluoromethoxy)benzoyl]benzohydrazide
CID 2121805

Frequently Asked Questions

What is the IUPAC name of 1-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)-1-[[4-(trifluoromethoxy)benzoyl]amino]thiourea?
The IUPAC name of 1-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)-1-[[4-(trifluoromethoxy)benzoyl]amino]thiourea (CID 146403638) is 1-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)-1-[[4-(trifluoromethoxy)benzoyl]amino]thiourea.
What is the SMILES notation for 1-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)-1-[[4-(trifluoromethoxy)benzoyl]amino]thiourea?
The canonical SMILES for 1-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)-1-[[4-(trifluoromethoxy)benzoyl]amino]thiourea is CC1(C)CC(C)(C)c2cc(N(NC(=O)c3ccc(OC(F)(F)F)cc3)C(N)=S)ccc2S1.
What is the InChIKey of 1-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)-1-[[4-(trifluoromethoxy)benzoyl]amino]thiourea?
The InChIKey is SKDNZHCZLRPMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3O2S2/c1-20(2)12-21(3,4)32-17-10-7-14(11-16(17)20)28(19(26)31)27-18(29)13-5-8-15(9-6-13)30-22(23,24)25/h5-11H,12H2,1-4H3,(H2,26,31)(H,27,29).
What are the key properties of 1-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)-1-[[4-(trifluoromethoxy)benzoyl]amino]thiourea?
1-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)-1-[[4-(trifluoromethoxy)benzoyl]amino]thiourea has a molecular weight of 483.58 g/mol, XLogP of 5.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)-1-[[4-(trifluoromethoxy)benzoyl]amino]thiourea is sourced from PubChem (CID 146403638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).