1-[(4-tert-butylphenyl)methyl]-3-[(2,3,6-trifluorophenyl)methyl]thiourea

C19H21F3N2S — CID 59088087

IUPAC1-[(4-tert-butylphenyl)methyl]-3-[(2,3,6-trifluorophenyl)methyl]thiourea
SMILESCC(C)(C)c1ccc(CNC(=S)NCc2c(F)ccc(F)c2F)cc1
InChIInChI=1S/C19H21F3N2S/c1-19(2,3)13-6-4-12(5-7-13)10-23-18(25)24-11-14-15(20)8-9-16(21)17(14)22/h4-9H,10-11H2,1-3H3,(H2,23,24,25)
InChIKeyNZCFENRTZVOPBO-UHFFFAOYSA-N
MW366.45 g/mol
LogP4.57
Rot. Bonds4

About 1-[(4-tert-butylphenyl)methyl]-3-[(2,3,6-trifluorophenyl)methyl]thiourea

1-[(4-tert-butylphenyl)methyl]-3-[(2,3,6-trifluorophenyl)methyl]thiourea (PubChem CID 59088087) has the molecular formula C19H21F3N2S and a molecular weight of 366.45 g/mol. Its IUPAC name is 1-[(4-tert-butylphenyl)methyl]-3-[(2,3,6-trifluorophenyl)methyl]thiourea.

Molecular Properties

Compound Name1-[(4-tert-butylphenyl)methyl]-3-[(2,3,6-trifluorophenyl)methyl]thiourea
PubChem CID59088087
Molecular FormulaC19H21F3N2S
Molecular Weight366.45 g/mol
Exact Mass366.14
IUPAC Name1-[(4-tert-butylphenyl)methyl]-3-[(2,3,6-trifluorophenyl)methyl]thiourea
SMILESCC(C)(C)c1ccc(CNC(=S)NCc2c(F)ccc(F)c2F)cc1
InChIInChI=1S/C19H21F3N2S/c1-19(2,3)13-6-4-12(5-7-13)10-23-18(25)24-11-14-15(20)8-9-16(21)17(14)22/h4-9H,10-11H2,1-3H3,(H2,23,24,25)
InChIKeyNZCFENRTZVOPBO-UHFFFAOYSA-N
XLogP4.57
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(4-tert-butylphenyl)methyl]-3-(trifluoromethyl)thiourea
CID 139755666
1-[(4-tert-butylphenyl)methyl]-3-[[2-fluoro-5-(methanesulfonamido)phenyl]methyl]thiourea
CID 59088078
1-[(4-tert-butylphenyl)methyl]-3-(5-hydroxynaphthalen-1-yl)thiourea
CID 56601563
1-(2-methylpropyl)-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea
CID 115575037
aminosulfanyl 4-[2-[(4-tert-butylphenyl)methylcarbamothioylamino]ethyl]benzoate
CID 88873296
1-[(4-tert-butylphenyl)methyl]-3-[[2-(methanesulfonamido)phenyl]methyl]thiourea
CID 59088037
1-[(4-tert-butylphenyl)methyl]-3-[(5-nitrothiophen-2-yl)methyl]thiourea
CID 59087953
1-[(4-chlorophenyl)methyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea
CID 19652264
N-[(4-tert-butylphenyl)methyl]-2-hydroxyacetamide
CID 69343221
1-[(3,4-difluorophenyl)methyl]-3-(2-methylpropyl)thiourea
CID 115593160
1-[(4-chlorophenyl)methyl]-3-(2-methylpropyl)thiourea
CID 19649361
3-(4-tert-butylanilino)-N-[(4-chlorophenyl)methyl]propanamide
CID 109021704

Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butylphenyl)methyl]-3-[(2,3,6-trifluorophenyl)methyl]thiourea?
The IUPAC name of 1-[(4-tert-butylphenyl)methyl]-3-[(2,3,6-trifluorophenyl)methyl]thiourea (CID 59088087) is 1-[(4-tert-butylphenyl)methyl]-3-[(2,3,6-trifluorophenyl)methyl]thiourea.
What is the SMILES notation for 1-[(4-tert-butylphenyl)methyl]-3-[(2,3,6-trifluorophenyl)methyl]thiourea?
The canonical SMILES for 1-[(4-tert-butylphenyl)methyl]-3-[(2,3,6-trifluorophenyl)methyl]thiourea is CC(C)(C)c1ccc(CNC(=S)NCc2c(F)ccc(F)c2F)cc1.
What is the InChIKey of 1-[(4-tert-butylphenyl)methyl]-3-[(2,3,6-trifluorophenyl)methyl]thiourea?
The InChIKey is NZCFENRTZVOPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N2S/c1-19(2,3)13-6-4-12(5-7-13)10-23-18(25)24-11-14-15(20)8-9-16(21)17(14)22/h4-9H,10-11H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-[(4-tert-butylphenyl)methyl]-3-[(2,3,6-trifluorophenyl)methyl]thiourea?
1-[(4-tert-butylphenyl)methyl]-3-[(2,3,6-trifluorophenyl)methyl]thiourea has a molecular weight of 366.45 g/mol, XLogP of 4.57, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butylphenyl)methyl]-3-[(2,3,6-trifluorophenyl)methyl]thiourea is sourced from PubChem (CID 59088087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).