1-butyl-3-(4,4,4-trifluorobutan-2-yl)thiourea

C9H17F3N2S — CID 104859014

IUPAC1-butyl-3-(4,4,4-trifluorobutan-2-yl)thiourea
SMILESCCCCNC(=S)NC(C)CC(F)(F)F
InChIInChI=1S/C9H17F3N2S/c1-3-4-5-13-8(15)14-7(2)6-9(10,11)12/h7H,3-6H2,1-2H3,(H2,13,14,15)
InChIKeyCLTYINSVUZVSTN-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.59
Rot. Bonds5

About 1-butyl-3-(4,4,4-trifluorobutan-2-yl)thiourea

1-butyl-3-(4,4,4-trifluorobutan-2-yl)thiourea (PubChem CID 104859014) has the molecular formula C9H17F3N2S and a molecular weight of 242.31 g/mol. Its IUPAC name is 1-butyl-3-(4,4,4-trifluorobutan-2-yl)thiourea.

Molecular Properties

Compound Name1-butyl-3-(4,4,4-trifluorobutan-2-yl)thiourea
PubChem CID104859014
Molecular FormulaC9H17F3N2S
Molecular Weight242.31 g/mol
Exact Mass242.11
IUPAC Name1-butyl-3-(4,4,4-trifluorobutan-2-yl)thiourea
SMILESCCCCNC(=S)NC(C)CC(F)(F)F
InChIInChI=1S/C9H17F3N2S/c1-3-4-5-13-8(15)14-7(2)6-9(10,11)12/h7H,3-6H2,1-2H3,(H2,13,14,15)
InChIKeyCLTYINSVUZVSTN-UHFFFAOYSA-N
XLogP2.59
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N,N'-Dibutylthiourea
CID 2723622
1-Propyl-3-(2,2,2-trifluoroethyl)thiourea
CID 54347107
(R)-(1-Methyl-2,2,2-trifluoroethyl)-thiourea
CID 58495653
1,1,1-Trifluoropropan-2-ylthiourea
CID 76803841
1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctyl)-3-propan-2-ylthiourea
CID 89181139
1-Propan-2-yl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)thiourea
CID 89181183
1-Propan-2-yl-3-(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptyl)thiourea
CID 89181184
(2,2-Difluorocyclobutyl)thiourea
CID 142576415
(3,3-Difluorocyclobutyl)thiourea
CID 152250801
[(1S)-2,2-difluorocyclobutyl]thiourea
CID 155092638
N,N'-Di-sec-butylthiourea
CID 5366322
1-Ethyl-3-(2,2,3,3-tetrafluoropropyl)thiourea
CID 103520297

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(4,4,4-trifluorobutan-2-yl)thiourea?
The IUPAC name of 1-butyl-3-(4,4,4-trifluorobutan-2-yl)thiourea (CID 104859014) is 1-butyl-3-(4,4,4-trifluorobutan-2-yl)thiourea.
What is the SMILES notation for 1-butyl-3-(4,4,4-trifluorobutan-2-yl)thiourea?
The canonical SMILES for 1-butyl-3-(4,4,4-trifluorobutan-2-yl)thiourea is CCCCNC(=S)NC(C)CC(F)(F)F.
What is the InChIKey of 1-butyl-3-(4,4,4-trifluorobutan-2-yl)thiourea?
The InChIKey is CLTYINSVUZVSTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N2S/c1-3-4-5-13-8(15)14-7(2)6-9(10,11)12/h7H,3-6H2,1-2H3,(H2,13,14,15).
What are the key properties of 1-butyl-3-(4,4,4-trifluorobutan-2-yl)thiourea?
1-butyl-3-(4,4,4-trifluorobutan-2-yl)thiourea has a molecular weight of 242.31 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(4,4,4-trifluorobutan-2-yl)thiourea is sourced from PubChem (CID 104859014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).