1-[2-(dimethylamino)ethyl]-3-(2,3,4-trifluorophenyl)thiourea

C11H14F3N3S — CID 2452882

IUPAC1-[2-(dimethylamino)ethyl]-3-(2,3,4-trifluorophenyl)thiourea
SMILESCN(C)CCNC(=S)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C11H14F3N3S/c1-17(2)6-5-15-11(18)16-8-4-3-7(12)9(13)10(8)14/h3-4H,5-6H2,1-2H3,(H2,15,16,18)
InChIKeyKZXQXTDOCLCJJN-UHFFFAOYSA-N
MW277.31 g/mol
LogP1.95
Rot. Bonds4

About 1-[2-(dimethylamino)ethyl]-3-(2,3,4-trifluorophenyl)thiourea

1-[2-(dimethylamino)ethyl]-3-(2,3,4-trifluorophenyl)thiourea (PubChem CID 2452882) has the molecular formula C11H14F3N3S and a molecular weight of 277.31 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-3-(2,3,4-trifluorophenyl)thiourea.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-3-(2,3,4-trifluorophenyl)thiourea
PubChem CID2452882
Molecular FormulaC11H14F3N3S
Molecular Weight277.31 g/mol
Exact Mass277.09
IUPAC Name1-[2-(dimethylamino)ethyl]-3-(2,3,4-trifluorophenyl)thiourea
SMILESCN(C)CCNC(=S)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C11H14F3N3S/c1-17(2)6-5-15-11(18)16-8-4-3-7(12)9(13)10(8)14/h3-4H,5-6H2,1-2H3,(H2,15,16,18)
InChIKeyKZXQXTDOCLCJJN-UHFFFAOYSA-N
XLogP1.95
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[2-(dimethylamino)ethyl]-3-(2,3,4-trifluorophenyl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Allyl-3-phenyl-2-thiourea
CID 1549745
1-Methyl-3-phenylthiourea
CID 698294
(2,4-Difluorophenyl)thiourea
CID 2734207
Thiourea, N-ethyl-N-phenyl-
CID 825369
4-Fluorophenylthiourea
CID 693061
1-Methyl-1-phenylthiourea
CID 723631
1-(p-(Dimethylamino)phenyl)thiourea
CID 2758514
1-Phenyl-3-propyl-2-thiourea
CID 2760408
1,3-Bis(2-fluorophenyl)-2-thiourea
CID 714569
(3-Fluorophenyl)thiourea
CID 2734799
Thiourea, N-ethyl-N'-phenyl-
CID 2063659
3-Butyl-1-phenylthiourea
CID 3034183

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-3-(2,3,4-trifluorophenyl)thiourea?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-3-(2,3,4-trifluorophenyl)thiourea (CID 2452882) is 1-[2-(dimethylamino)ethyl]-3-(2,3,4-trifluorophenyl)thiourea.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-3-(2,3,4-trifluorophenyl)thiourea?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-3-(2,3,4-trifluorophenyl)thiourea is CN(C)CCNC(=S)Nc1ccc(F)c(F)c1F.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-3-(2,3,4-trifluorophenyl)thiourea?
The InChIKey is KZXQXTDOCLCJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3S/c1-17(2)6-5-15-11(18)16-8-4-3-7(12)9(13)10(8)14/h3-4H,5-6H2,1-2H3,(H2,15,16,18).
What are the key properties of 1-[2-(dimethylamino)ethyl]-3-(2,3,4-trifluorophenyl)thiourea?
1-[2-(dimethylamino)ethyl]-3-(2,3,4-trifluorophenyl)thiourea has a molecular weight of 277.31 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-3-(2,3,4-trifluorophenyl)thiourea is sourced from PubChem (CID 2452882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).