1-methyl-3-(2-methylpropyl)-1-(3,3,3-trifluoropropyl)thiourea

C9H17F3N2S — CID 115591638

IUPAC1-methyl-3-(2-methylpropyl)-1-(3,3,3-trifluoropropyl)thiourea
SMILESCC(C)CNC(=S)N(C)CCC(F)(F)F
InChIInChI=1S/C9H17F3N2S/c1-7(2)6-13-8(15)14(3)5-4-9(10,11)12/h7H,4-6H2,1-3H3,(H,13,15)
InChIKeyGHEZNDKAQKCJGB-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.40
Rot. Bonds4

About 1-methyl-3-(2-methylpropyl)-1-(3,3,3-trifluoropropyl)thiourea

1-methyl-3-(2-methylpropyl)-1-(3,3,3-trifluoropropyl)thiourea (PubChem CID 115591638) has the molecular formula C9H17F3N2S and a molecular weight of 242.31 g/mol. Its IUPAC name is 1-methyl-3-(2-methylpropyl)-1-(3,3,3-trifluoropropyl)thiourea.

Molecular Properties

Compound Name1-methyl-3-(2-methylpropyl)-1-(3,3,3-trifluoropropyl)thiourea
PubChem CID115591638
Molecular FormulaC9H17F3N2S
Molecular Weight242.31 g/mol
Exact Mass242.11
IUPAC Name1-methyl-3-(2-methylpropyl)-1-(3,3,3-trifluoropropyl)thiourea
SMILESCC(C)CNC(=S)N(C)CCC(F)(F)F
InChIInChI=1S/C9H17F3N2S/c1-7(2)6-13-8(15)14(3)5-4-9(10,11)12/h7H,4-6H2,1-3H3,(H,13,15)
InChIKeyGHEZNDKAQKCJGB-UHFFFAOYSA-N
XLogP2.40
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.40
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

1-[3-(dimethylamino)propyl]-1-methyl-3-(2-methylpropyl)thiourea
CID 116508678
3-(2-methylpropyl)-1-propan-2-yl-1-(2,2,2-trifluoroethyl)thiourea
CID 116507912
1-(2-methylpropylamino)-3-[methyl(3,3,3-trifluoropropyl)amino]propan-2-ol
CID 115475408
1,1,3-tris(2-methylpropyl)thiourea
CID 19653244
3-N,2-dimethyl-1-N-(2-methylpropyl)-3-N-(3,3,3-trifluoropropyl)butane-1,3-diamine
CID 81019612
3-amino-1-methyl-2-propan-2-yl-1-(3,3,3-trifluoropropyl)guanidine
CID 104887042
5-amino-N-methyl-N-(3,3,3-trifluoropropyl)hexanamide
CID 82851778
1-butyl-1-ethyl-3-(2-methylpropyl)thiourea
CID 115570265
1-methyl-1-[(5-methylfuran-2-yl)methyl]-3-(2-methylpropyl)thiourea
CID 115570986
1-methyl-3-(2-methylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 115570920
1,1,3-trimethyl-3-(3,3,3-trifluoropropyl)urea
CID 115590961
(2R)-3-methyl-2-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]butanoic acid
CID 79010195

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(2-methylpropyl)-1-(3,3,3-trifluoropropyl)thiourea?
The IUPAC name of 1-methyl-3-(2-methylpropyl)-1-(3,3,3-trifluoropropyl)thiourea (CID 115591638) is 1-methyl-3-(2-methylpropyl)-1-(3,3,3-trifluoropropyl)thiourea.
What is the SMILES notation for 1-methyl-3-(2-methylpropyl)-1-(3,3,3-trifluoropropyl)thiourea?
The canonical SMILES for 1-methyl-3-(2-methylpropyl)-1-(3,3,3-trifluoropropyl)thiourea is CC(C)CNC(=S)N(C)CCC(F)(F)F.
What is the InChIKey of 1-methyl-3-(2-methylpropyl)-1-(3,3,3-trifluoropropyl)thiourea?
The InChIKey is GHEZNDKAQKCJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N2S/c1-7(2)6-13-8(15)14(3)5-4-9(10,11)12/h7H,4-6H2,1-3H3,(H,13,15).
What are the key properties of 1-methyl-3-(2-methylpropyl)-1-(3,3,3-trifluoropropyl)thiourea?
1-methyl-3-(2-methylpropyl)-1-(3,3,3-trifluoropropyl)thiourea has a molecular weight of 242.31 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(2-methylpropyl)-1-(3,3,3-trifluoropropyl)thiourea is sourced from PubChem (CID 115591638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).