1-propan-2-yl-3-(2,3,4-trifluorophenyl)thiourea

C10H11F3N2S — CID 7991832

IUPAC1-propan-2-yl-3-(2,3,4-trifluorophenyl)thiourea
SMILESCC(C)NC(=S)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C10H11F3N2S/c1-5(2)14-10(16)15-7-4-3-6(11)8(12)9(7)13/h3-5H,1-2H3,(H2,14,15,16)
InChIKeyZUZGHAMGDWCVTP-UHFFFAOYSA-N
MW248.27 g/mol
LogP2.80
Rot. Bonds2

About 1-propan-2-yl-3-(2,3,4-trifluorophenyl)thiourea

1-propan-2-yl-3-(2,3,4-trifluorophenyl)thiourea (PubChem CID 7991832) has the molecular formula C10H11F3N2S and a molecular weight of 248.27 g/mol. Its IUPAC name is 1-propan-2-yl-3-(2,3,4-trifluorophenyl)thiourea.

Molecular Properties

Compound Name1-propan-2-yl-3-(2,3,4-trifluorophenyl)thiourea
PubChem CID7991832
Molecular FormulaC10H11F3N2S
Molecular Weight248.27 g/mol
Exact Mass248.06
IUPAC Name1-propan-2-yl-3-(2,3,4-trifluorophenyl)thiourea
SMILESCC(C)NC(=S)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C10H11F3N2S/c1-5(2)14-10(16)15-7-4-3-6(11)8(12)9(7)13/h3-5H,1-2H3,(H2,14,15,16)
InChIKeyZUZGHAMGDWCVTP-UHFFFAOYSA-N
XLogP2.80
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.27
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-propan-2-yl-3-(2,3,4-trifluorophenyl)urea
CID 47173418
N'-propan-2-yl-N-(2,3,4-trifluorophenyl)oxamide
CID 47224066
1-cyclopentyl-3-(2,3,4-trifluorophenyl)thiourea
CID 116507277
2-propan-2-yl-1-(2,3,4-trifluorophenyl)guanidine
CID 62379789
1-tert-butyl-3-(3,4-difluoro-2-hydroxyphenyl)thiourea;1-(3,4-difluoro-2-hydroxyphenyl)-3-propan-2-ylthiourea;1-(3,4-difluoro-2-hydroxyphenyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea
CID 160848940
1-(2-bromo-5-fluorophenyl)-3-propan-2-ylthiourea
CID 103750581
(2S)-2-[(2,3,4-trifluorophenyl)carbamoylamino]propanoic acid
CID 28508673
1-propan-2-yl-3-[4-(propan-2-ylcarbamothioylamino)phenyl]thiourea
CID 163289921
2-methoxy-N-(2,3,4-trifluorophenyl)propanamide
CID 112685527
1-(2-propan-2-ylphenyl)-3-(2,3,4-trifluorophenyl)urea
CID 108892439
ethane;2,3,4-trifluoro-N-methylaniline
CID 157043663
1-(3-ethoxypropyl)-3-(2,3,4-trifluorophenyl)thiourea
CID 115570464

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-3-(2,3,4-trifluorophenyl)thiourea?
The IUPAC name of 1-propan-2-yl-3-(2,3,4-trifluorophenyl)thiourea (CID 7991832) is 1-propan-2-yl-3-(2,3,4-trifluorophenyl)thiourea.
What is the SMILES notation for 1-propan-2-yl-3-(2,3,4-trifluorophenyl)thiourea?
The canonical SMILES for 1-propan-2-yl-3-(2,3,4-trifluorophenyl)thiourea is CC(C)NC(=S)Nc1ccc(F)c(F)c1F.
What is the InChIKey of 1-propan-2-yl-3-(2,3,4-trifluorophenyl)thiourea?
The InChIKey is ZUZGHAMGDWCVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2S/c1-5(2)14-10(16)15-7-4-3-6(11)8(12)9(7)13/h3-5H,1-2H3,(H2,14,15,16).
What are the key properties of 1-propan-2-yl-3-(2,3,4-trifluorophenyl)thiourea?
1-propan-2-yl-3-(2,3,4-trifluorophenyl)thiourea has a molecular weight of 248.27 g/mol, XLogP of 2.80, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-3-(2,3,4-trifluorophenyl)thiourea is sourced from PubChem (CID 7991832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).