1-[2-(dimethylamino)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea

C12H16F3N3S — CID 886879

IUPAC1-[2-(dimethylamino)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESCN(C)CCNC(=S)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H16F3N3S/c1-18(2)7-6-16-11(19)17-10-5-3-4-9(8-10)12(13,14)15/h3-5,8H,6-7H2,1-2H3,(H2,16,17,19)
InChIKeyJMUOUIYXZCKLHW-UHFFFAOYSA-N
MW291.34 g/mol
LogP2.55
Rot. Bonds4

About 1-[2-(dimethylamino)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea

1-[2-(dimethylamino)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea (PubChem CID 886879) has the molecular formula C12H16F3N3S and a molecular weight of 291.34 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea
PubChem CID886879
Molecular FormulaC12H16F3N3S
Molecular Weight291.34 g/mol
Exact Mass291.10
IUPAC Name1-[2-(dimethylamino)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESCN(C)CCNC(=S)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H16F3N3S/c1-18(2)7-6-16-11(19)17-10-5-3-4-9(8-10)12(13,14)15/h3-5,8H,6-7H2,1-2H3,(H2,16,17,19)
InChIKeyJMUOUIYXZCKLHW-UHFFFAOYSA-N
XLogP2.55
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Fluometuron
CID 16562
1-(3-(Trifluoromethyl)phenyl)piperazine
CID 4296
Desmethylfluometuron
CID 98771
1,2-Ethanediamine, N1-ethyl-N1-(3-methylphenyl)-
CID 87984
Thiourea, (3-methylphenyl)-
CID 701727
Methiuron
CID 3034319
N-(2-Phenylethyl)-N'-phenylthiourea
CID 2760335
Thiourea, N-phenyl-N'-(3-phenylpropyl)-
CID 3549496
3-Butyl-1-phenylthiourea
CID 3034183
3,4-Dihydro-4,4,6-trimethyl-1-(3-methylphenyl)-2(1H)-pyrimidinethione
CID 748441
N-(3-(Trifluoromethyl)phenyl)hydrazinecarbothioamide
CID 737504
1-(3-methylphenyl)-1H-imidazole-2-thiol
CID 2760654

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea (CID 886879) is 1-[2-(dimethylamino)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea is CN(C)CCNC(=S)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea?
The InChIKey is JMUOUIYXZCKLHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3S/c1-18(2)7-6-16-11(19)17-10-5-3-4-9(8-10)12(13,14)15/h3-5,8H,6-7H2,1-2H3,(H2,16,17,19).
What are the key properties of 1-[2-(dimethylamino)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea?
1-[2-(dimethylamino)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea has a molecular weight of 291.34 g/mol, XLogP of 2.55, 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-[3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 886879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).