1-(3-propan-2-yloxypropyl)-3-[4-(trifluoromethyl)phenyl]thiourea

C14H19F3N2OS — CID 17312695

IUPAC1-(3-propan-2-yloxypropyl)-3-[4-(trifluoromethyl)phenyl]thiourea
SMILESCC(C)OCCCNC(=S)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H19F3N2OS/c1-10(2)20-9-3-8-18-13(21)19-12-6-4-11(5-7-12)14(15,16)17/h4-7,10H,3,8-9H2,1-2H3,(H2,18,19,21)
InChIKeyLETUZHALFJTHMP-UHFFFAOYSA-N
MW320.38 g/mol
LogP3.81
Rot. Bonds6

About 1-(3-propan-2-yloxypropyl)-3-[4-(trifluoromethyl)phenyl]thiourea

1-(3-propan-2-yloxypropyl)-3-[4-(trifluoromethyl)phenyl]thiourea (PubChem CID 17312695) has the molecular formula C14H19F3N2OS and a molecular weight of 320.38 g/mol. Its IUPAC name is 1-(3-propan-2-yloxypropyl)-3-[4-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(3-propan-2-yloxypropyl)-3-[4-(trifluoromethyl)phenyl]thiourea
PubChem CID17312695
Molecular FormulaC14H19F3N2OS
Molecular Weight320.38 g/mol
Exact Mass320.12
IUPAC Name1-(3-propan-2-yloxypropyl)-3-[4-(trifluoromethyl)phenyl]thiourea
SMILESCC(C)OCCCNC(=S)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H19F3N2OS/c1-10(2)20-9-3-8-18-13(21)19-12-6-4-11(5-7-12)14(15,16)17/h4-7,10H,3,8-9H2,1-2H3,(H2,18,19,21)
InChIKeyLETUZHALFJTHMP-UHFFFAOYSA-N
XLogP3.81
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.38
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(difluoromethoxy)phenyl]-3-(3-propan-2-yloxypropyl)thiourea
CID 2108445
1-[4-(trifluoromethyl)phenyl]-3-[2-[2-[[4-(trifluoromethyl)phenyl]carbamothioylamino]ethoxy]ethyl]thiourea
CID 132555403
N-(3-propan-2-yloxypropyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 47015106
1-(3-cyclohexyloxypropyl)-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100699676
1-[3-(4-methylphenyl)propyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100611927
1-(4-cyclopentyloxyphenyl)-3-(3-propan-2-yloxypropyl)thiourea
CID 100608002
1-(1-methoxypropan-2-yl)-3-[4-(trifluoromethyl)phenyl]thiourea
CID 115570489
1-(3-methoxypropyl)-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea
CID 115575039
2-propan-2-yloxy-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine
CID 60702149
1-(3-propan-2-yloxypropyl)-3-pyrimidin-2-ylthiourea
CID 100559986
2-propan-2-yloxy-N-[4-(trifluoromethyl)phenyl]acetamide
CID 112686648
4-(2-methylpropanoylamino)-N-(3-propan-2-yloxypropyl)benzamide
CID 7376221

Frequently Asked Questions

What is the IUPAC name of 1-(3-propan-2-yloxypropyl)-3-[4-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-(3-propan-2-yloxypropyl)-3-[4-(trifluoromethyl)phenyl]thiourea (CID 17312695) is 1-(3-propan-2-yloxypropyl)-3-[4-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-(3-propan-2-yloxypropyl)-3-[4-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-(3-propan-2-yloxypropyl)-3-[4-(trifluoromethyl)phenyl]thiourea is CC(C)OCCCNC(=S)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-(3-propan-2-yloxypropyl)-3-[4-(trifluoromethyl)phenyl]thiourea?
The InChIKey is LETUZHALFJTHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2OS/c1-10(2)20-9-3-8-18-13(21)19-12-6-4-11(5-7-12)14(15,16)17/h4-7,10H,3,8-9H2,1-2H3,(H2,18,19,21).
What are the key properties of 1-(3-propan-2-yloxypropyl)-3-[4-(trifluoromethyl)phenyl]thiourea?
1-(3-propan-2-yloxypropyl)-3-[4-(trifluoromethyl)phenyl]thiourea has a molecular weight of 320.38 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-propan-2-yloxypropyl)-3-[4-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 17312695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).