1-tert-butyl-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea

C12H14ClF3N2S — CID 2797637

IUPAC1-tert-butyl-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea
SMILESCC(C)(C)NC(=S)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C12H14ClF3N2S/c1-11(2,3)18-10(19)17-9-6-7(12(14,15)16)4-5-8(9)13/h4-6H,1-3H3,(H2,17,18,19)
InChIKeyOLDNXCFCXIJFCN-UHFFFAOYSA-N
MW310.77 g/mol
LogP4.44
Rot. Bonds1

About 1-tert-butyl-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea

1-tert-butyl-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea (PubChem CID 2797637) has the molecular formula C12H14ClF3N2S and a molecular weight of 310.77 g/mol. Its IUPAC name is 1-tert-butyl-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea
PubChem CID2797637
Molecular FormulaC12H14ClF3N2S
Molecular Weight310.77 g/mol
Exact Mass310.05
IUPAC Name1-tert-butyl-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea
SMILESCC(C)(C)NC(=S)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C12H14ClF3N2S/c1-11(2,3)18-10(19)17-9-6-7(12(14,15)16)4-5-8(9)13/h4-6H,1-3H3,(H2,17,18,19)
InChIKeyOLDNXCFCXIJFCN-UHFFFAOYSA-N
XLogP4.44
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.77
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-tert-butyl-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-tert-butyl-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea (CID 2797637) is 1-tert-butyl-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-tert-butyl-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-tert-butyl-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea is CC(C)(C)NC(=S)Nc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of 1-tert-butyl-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea?
The InChIKey is OLDNXCFCXIJFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF3N2S/c1-11(2,3)18-10(19)17-9-6-7(12(14,15)16)4-5-8(9)13/h4-6H,1-3H3,(H2,17,18,19).
What are the key properties of 1-tert-butyl-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea?
1-tert-butyl-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea has a molecular weight of 310.77 g/mol, XLogP of 4.44, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 2797637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).