1-(tert-butylamino)-3-[3-(trifluoromethyl)phenyl]thiourea

C12H16F3N3S — CID 2731986

IUPAC1-(tert-butylamino)-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESCC(C)(C)NNC(=S)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H16F3N3S/c1-11(2,3)18-17-10(19)16-9-6-4-5-8(7-9)12(13,14)15/h4-7,18H,1-3H3,(H2,16,17,19)
InChIKeyFJCYFMUEKMQFSY-UHFFFAOYSA-N
MW291.34 g/mol
LogP3.29
Rot. Bonds2

About 1-(tert-butylamino)-3-[3-(trifluoromethyl)phenyl]thiourea

1-(tert-butylamino)-3-[3-(trifluoromethyl)phenyl]thiourea (PubChem CID 2731986) has the molecular formula C12H16F3N3S and a molecular weight of 291.34 g/mol. Its IUPAC name is 1-(tert-butylamino)-3-[3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(tert-butylamino)-3-[3-(trifluoromethyl)phenyl]thiourea
PubChem CID2731986
Molecular FormulaC12H16F3N3S
Molecular Weight291.34 g/mol
Exact Mass291.10
IUPAC Name1-(tert-butylamino)-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESCC(C)(C)NNC(=S)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H16F3N3S/c1-11(2,3)18-17-10(19)16-9-6-4-5-8(7-9)12(13,14)15/h4-7,18H,1-3H3,(H2,16,17,19)
InChIKeyFJCYFMUEKMQFSY-UHFFFAOYSA-N
XLogP3.29
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Thiourea, (3-methylphenyl)-
CID 701727
3,4-Dihydro-4,4,6-trimethyl-1-(3-methylphenyl)-2(1H)-pyrimidinethione
CID 748441
N-(3-(Trifluoromethyl)phenyl)hydrazinecarbothioamide
CID 737504
3-(Trifluoromethyl)phenylthiourea
CID 735844
4-(2-Ethylphenyl)-3-thiosemicarbazide
CID 2758894
Thiourea, N-[2-(trifluoromethyl)phenyl]-
CID 737227
1-(Dimethylamino)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 2731352
N1-(3-fluorophenyl)-2-(tert-butyl)hydrazine-1-carbothioamide
CID 2731799
1-(3,3-Dimethylbutan-2-yl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 4159827
7-Methyl-2-phenyl-1,2,4-triazaspiro[4.5]decane-3-thione
CID 3978781
1,1-Dimethyl-3-[3-(trifluoromethyl)phenyl]thiourea
CID 2731112
4-(2-Methylphenyl)-3-thiosemicarbazide
CID 737133

Frequently Asked Questions

What is the IUPAC name of 1-(tert-butylamino)-3-[3-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-(tert-butylamino)-3-[3-(trifluoromethyl)phenyl]thiourea (CID 2731986) is 1-(tert-butylamino)-3-[3-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-(tert-butylamino)-3-[3-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-(tert-butylamino)-3-[3-(trifluoromethyl)phenyl]thiourea is CC(C)(C)NNC(=S)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-(tert-butylamino)-3-[3-(trifluoromethyl)phenyl]thiourea?
The InChIKey is FJCYFMUEKMQFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3S/c1-11(2,3)18-17-10(19)16-9-6-4-5-8(7-9)12(13,14)15/h4-7,18H,1-3H3,(H2,16,17,19).
What are the key properties of 1-(tert-butylamino)-3-[3-(trifluoromethyl)phenyl]thiourea?
1-(tert-butylamino)-3-[3-(trifluoromethyl)phenyl]thiourea has a molecular weight of 291.34 g/mol, XLogP of 3.29, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(tert-butylamino)-3-[3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 2731986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).