1-[(2-isocyanoacetyl)amino]-3-[3-(trifluoromethyl)phenyl]thiourea

C11H9F3N4OS — CID 153489287

IUPAC1-[(2-isocyanoacetyl)amino]-3-[3-(trifluoromethyl)phenyl]thiourea
SMILES[C-]#[N+]CC(=O)NNC(=S)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H9F3N4OS/c1-15-6-9(19)17-18-10(20)16-8-4-2-3-7(5-8)11(12,13)14/h2-5H,6H2,(H,17,19)(H2,16,18,20)
InChIKeyUVMLMLNHGAHYBR-UHFFFAOYSA-N
MW302.28 g/mol
LogP1.94
Rot. Bonds2

About 1-[(2-isocyanoacetyl)amino]-3-[3-(trifluoromethyl)phenyl]thiourea

1-[(2-isocyanoacetyl)amino]-3-[3-(trifluoromethyl)phenyl]thiourea (PubChem CID 153489287) has the molecular formula C11H9F3N4OS and a molecular weight of 302.28 g/mol. Its IUPAC name is 1-[(2-isocyanoacetyl)amino]-3-[3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[(2-isocyanoacetyl)amino]-3-[3-(trifluoromethyl)phenyl]thiourea
PubChem CID153489287
Molecular FormulaC11H9F3N4OS
Molecular Weight302.28 g/mol
Exact Mass302.04
IUPAC Name1-[(2-isocyanoacetyl)amino]-3-[3-(trifluoromethyl)phenyl]thiourea
SMILES[C-]#[N+]CC(=O)NNC(=S)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H9F3N4OS/c1-15-6-9(19)17-18-10(20)16-8-4-2-3-7(5-8)11(12,13)14/h2-5H,6H2,(H,17,19)(H2,16,18,20)
InChIKeyUVMLMLNHGAHYBR-UHFFFAOYSA-N
XLogP1.94
TPSA57.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', '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-phenylpropanoylamino)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 17371957
1,3-bis[3-(trifluoromethyl)phenyl]thiourea
CID 2803092
4-tert-butyl-N-[2-oxo-2-[2-[[3-(trifluoromethyl)phenyl]carbamothioyl]hydrazinyl]ethyl]benzamide
CID 43948662
1-[[2,2-bis(ethylsulfanyl)acetyl]amino]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 5214306
1-cyclopropyl-3-[[3-(trifluoromethyl)phenyl]carbamothioylamino]thiourea
CID 34555168
N'-[3-(trifluoromethyl)phenyl]-N-[4-(trifluoromethyl)phenyl]propanediamide
CID 108956063
2-oxo-N-[3-(trifluoromethyl)phenyl]propanethioamide
CID 141059114
1-[[2-(2-methyl-1-benzofuran-3-yl)acetyl]amino]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 2807574
methyl 4-oxo-4-[[3-(trifluoromethyl)phenyl]carbamothioylamino]butanoate
CID 17197808
N,N'-bis[3-(trifluoromethyl)phenyl]hexanediamide
CID 5058568
CID 89006052
CID 89006052
lithium 3-oxo-3-[3-(trifluoromethyl)anilino]propanoate
CID 23693664

Frequently Asked Questions

What is the IUPAC name of 1-[(2-isocyanoacetyl)amino]-3-[3-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[(2-isocyanoacetyl)amino]-3-[3-(trifluoromethyl)phenyl]thiourea (CID 153489287) is 1-[(2-isocyanoacetyl)amino]-3-[3-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[(2-isocyanoacetyl)amino]-3-[3-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[(2-isocyanoacetyl)amino]-3-[3-(trifluoromethyl)phenyl]thiourea is [C-]#[N+]CC(=O)NNC(=S)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[(2-isocyanoacetyl)amino]-3-[3-(trifluoromethyl)phenyl]thiourea?
The InChIKey is UVMLMLNHGAHYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N4OS/c1-15-6-9(19)17-18-10(20)16-8-4-2-3-7(5-8)11(12,13)14/h2-5H,6H2,(H,17,19)(H2,16,18,20).
What are the key properties of 1-[(2-isocyanoacetyl)amino]-3-[3-(trifluoromethyl)phenyl]thiourea?
1-[(2-isocyanoacetyl)amino]-3-[3-(trifluoromethyl)phenyl]thiourea has a molecular weight of 302.28 g/mol, XLogP of 1.94, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-isocyanoacetyl)amino]-3-[3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 153489287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).