1-[[2,2-bis(ethylsulfanyl)acetyl]amino]-3-[3-(trifluoromethyl)phenyl]thiourea

C14H18F3N3OS3 — CID 5214306

IUPAC1-[[2,2-bis(ethylsulfanyl)acetyl]amino]-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESCCSC(SCC)C(=O)NNC(=S)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H18F3N3OS3/c1-3-23-12(24-4-2)11(21)19-20-13(22)18-10-7-5-6-9(8-10)14(15,16)17/h5-8,12H,3-4H2,1-2H3,(H,19,21)(H2,18,20,22)
InChIKeyYPDJQTCLARBOBI-UHFFFAOYSA-N
MW397.51 g/mol
LogP3.86
Rot. Bonds6

About 1-[[2,2-bis(ethylsulfanyl)acetyl]amino]-3-[3-(trifluoromethyl)phenyl]thiourea

1-[[2,2-bis(ethylsulfanyl)acetyl]amino]-3-[3-(trifluoromethyl)phenyl]thiourea (PubChem CID 5214306) has the molecular formula C14H18F3N3OS3 and a molecular weight of 397.51 g/mol. Its IUPAC name is 1-[[2,2-bis(ethylsulfanyl)acetyl]amino]-3-[3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[[2,2-bis(ethylsulfanyl)acetyl]amino]-3-[3-(trifluoromethyl)phenyl]thiourea
PubChem CID5214306
Molecular FormulaC14H18F3N3OS3
Molecular Weight397.51 g/mol
Exact Mass397.06
IUPAC Name1-[[2,2-bis(ethylsulfanyl)acetyl]amino]-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESCCSC(SCC)C(=O)NNC(=S)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H18F3N3OS3/c1-3-23-12(24-4-2)11(21)19-20-13(22)18-10-7-5-6-9(8-10)14(15,16)17/h5-8,12H,3-4H2,1-2H3,(H,19,21)(H2,18,20,22)
InChIKeyYPDJQTCLARBOBI-UHFFFAOYSA-N
XLogP3.86
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.51
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis[3-(trifluoromethyl)phenyl]thiourea
CID 2803092
1-[(2-isocyanoacetyl)amino]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 153489287
1-(3-phenylpropanoylamino)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 17371957
4-ethyl-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 17099913
4-tert-butyl-N-[2-oxo-2-[2-[[3-(trifluoromethyl)phenyl]carbamothioyl]hydrazinyl]ethyl]benzamide
CID 43948662
1-cyclopropyl-3-[[3-(trifluoromethyl)phenyl]carbamothioylamino]thiourea
CID 34555168
3-(ethylamino)-2-methyl-N-[3-(trifluoromethyl)phenyl]propanamide
CID 62853406
2-oxo-N-[3-(trifluoromethyl)phenyl]propanethioamide
CID 141059114
N-[3-(trifluoromethyl)phenyl]ethanethioamide
CID 3038368
methyl 4-oxo-4-[[3-(trifluoromethyl)phenyl]carbamothioylamino]butanoate
CID 17197808
N-[3-(trifluoromethyl)phenyl]hexanamide
CID 4609508
4-fluoro-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 1231329

Frequently Asked Questions

What is the IUPAC name of 1-[[2,2-bis(ethylsulfanyl)acetyl]amino]-3-[3-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[[2,2-bis(ethylsulfanyl)acetyl]amino]-3-[3-(trifluoromethyl)phenyl]thiourea (CID 5214306) is 1-[[2,2-bis(ethylsulfanyl)acetyl]amino]-3-[3-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[[2,2-bis(ethylsulfanyl)acetyl]amino]-3-[3-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[[2,2-bis(ethylsulfanyl)acetyl]amino]-3-[3-(trifluoromethyl)phenyl]thiourea is CCSC(SCC)C(=O)NNC(=S)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[[2,2-bis(ethylsulfanyl)acetyl]amino]-3-[3-(trifluoromethyl)phenyl]thiourea?
The InChIKey is YPDJQTCLARBOBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3OS3/c1-3-23-12(24-4-2)11(21)19-20-13(22)18-10-7-5-6-9(8-10)14(15,16)17/h5-8,12H,3-4H2,1-2H3,(H,19,21)(H2,18,20,22).
What are the key properties of 1-[[2,2-bis(ethylsulfanyl)acetyl]amino]-3-[3-(trifluoromethyl)phenyl]thiourea?
1-[[2,2-bis(ethylsulfanyl)acetyl]amino]-3-[3-(trifluoromethyl)phenyl]thiourea has a molecular weight of 397.51 g/mol, XLogP of 3.86, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2,2-bis(ethylsulfanyl)acetyl]amino]-3-[3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 5214306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).