3-(2-methylpropyl)-1-propan-2-yl-1-(2,2,2-trifluoroethyl)thiourea

C10H19F3N2S — CID 116507912

IUPAC3-(2-methylpropyl)-1-propan-2-yl-1-(2,2,2-trifluoroethyl)thiourea
SMILESCC(C)CNC(=S)N(CC(F)(F)F)C(C)C
InChIInChI=1S/C10H19F3N2S/c1-7(2)5-14-9(16)15(8(3)4)6-10(11,12)13/h7-8H,5-6H2,1-4H3,(H,14,16)
InChIKeyFBFZSPDUTISWSK-UHFFFAOYSA-N
MW256.34 g/mol
LogP2.79
Rot. Bonds4

About 3-(2-methylpropyl)-1-propan-2-yl-1-(2,2,2-trifluoroethyl)thiourea

3-(2-methylpropyl)-1-propan-2-yl-1-(2,2,2-trifluoroethyl)thiourea (PubChem CID 116507912) has the molecular formula C10H19F3N2S and a molecular weight of 256.34 g/mol. Its IUPAC name is 3-(2-methylpropyl)-1-propan-2-yl-1-(2,2,2-trifluoroethyl)thiourea.

Molecular Properties

Compound Name3-(2-methylpropyl)-1-propan-2-yl-1-(2,2,2-trifluoroethyl)thiourea
PubChem CID116507912
Molecular FormulaC10H19F3N2S
Molecular Weight256.34 g/mol
Exact Mass256.12
IUPAC Name3-(2-methylpropyl)-1-propan-2-yl-1-(2,2,2-trifluoroethyl)thiourea
SMILESCC(C)CNC(=S)N(CC(F)(F)F)C(C)C
InChIInChI=1S/C10H19F3N2S/c1-7(2)5-14-9(16)15(8(3)4)6-10(11,12)13/h7-8H,5-6H2,1-4H3,(H,14,16)
InChIKeyFBFZSPDUTISWSK-UHFFFAOYSA-N
XLogP2.79
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-Propan-2-yl-1,1-dipropylthiourea
CID 19653021
3-Ethyl-1,1-bis(2-methylpropyl)thiourea
CID 19653242
1-(2-Methylpropyl)-3-(2,2,3,3-tetrafluoropropyl)thiourea
CID 103520307
1-Ethyl-3-(4,4,4-trifluorobutan-2-yl)thiourea
CID 104859011
1-(2-Methylpropyl)-3-(4,4,4-trifluorobutan-2-yl)thiourea
CID 104859012
1-Butyl-3-(4,4,4-trifluorobutan-2-yl)thiourea
CID 104859014
1-Propyl-3-(4,4,4-trifluorobutan-2-yl)thiourea
CID 104859015
1-Propan-2-yl-3-(4,4,4-trifluorobutan-2-yl)thiourea
CID 104859016
1-Methyl-3-(4,4,4-trifluorobutan-2-yl)thiourea
CID 104859019
1-Propan-2-yl-3-[1-(trifluoromethyl)cyclopropyl]thiourea
CID 106217402
1-(2-Methylpropyl)-3-[1-(trifluoromethyl)cyclopropyl]thiourea
CID 106217409
N-ethyl-3,4-dimethyl-5-(trifluoromethyl)piperazine-1-carbothioamide
CID 108491180

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropyl)-1-propan-2-yl-1-(2,2,2-trifluoroethyl)thiourea?
The IUPAC name of 3-(2-methylpropyl)-1-propan-2-yl-1-(2,2,2-trifluoroethyl)thiourea (CID 116507912) is 3-(2-methylpropyl)-1-propan-2-yl-1-(2,2,2-trifluoroethyl)thiourea.
What is the SMILES notation for 3-(2-methylpropyl)-1-propan-2-yl-1-(2,2,2-trifluoroethyl)thiourea?
The canonical SMILES for 3-(2-methylpropyl)-1-propan-2-yl-1-(2,2,2-trifluoroethyl)thiourea is CC(C)CNC(=S)N(CC(F)(F)F)C(C)C.
What is the InChIKey of 3-(2-methylpropyl)-1-propan-2-yl-1-(2,2,2-trifluoroethyl)thiourea?
The InChIKey is FBFZSPDUTISWSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19F3N2S/c1-7(2)5-14-9(16)15(8(3)4)6-10(11,12)13/h7-8H,5-6H2,1-4H3,(H,14,16).
What are the key properties of 3-(2-methylpropyl)-1-propan-2-yl-1-(2,2,2-trifluoroethyl)thiourea?
3-(2-methylpropyl)-1-propan-2-yl-1-(2,2,2-trifluoroethyl)thiourea has a molecular weight of 256.34 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropyl)-1-propan-2-yl-1-(2,2,2-trifluoroethyl)thiourea is sourced from PubChem (CID 116507912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).