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

C11H9F3N4OS — CID 2207276

IUPAC1-[(2-cyanoacetyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESN#CCC(=O)NNC(=S)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C11H9F3N4OS/c12-11(13,14)7-3-1-2-4-8(7)16-10(20)18-17-9(19)5-6-15/h1-4H,5H2,(H,17,19)(H2,16,18,20)
InChIKeyKNOHVOJQCUDUBG-UHFFFAOYSA-N
MW302.28 g/mol
LogP1.94
Rot. Bonds2

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

1-[(2-cyanoacetyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea (PubChem CID 2207276) has the molecular formula C11H9F3N4OS and a molecular weight of 302.28 g/mol. Its IUPAC name is 1-[(2-cyanoacetyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[(2-cyanoacetyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea
PubChem CID2207276
Molecular FormulaC11H9F3N4OS
Molecular Weight302.28 g/mol
Exact Mass302.04
IUPAC Name1-[(2-cyanoacetyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESN#CCC(=O)NNC(=S)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C11H9F3N4OS/c12-11(13,14)7-3-1-2-4-8(7)16-10(20)18-17-9(19)5-6-15/h1-4H,5H2,(H,17,19)(H2,16,18,20)
InChIKeyKNOHVOJQCUDUBG-UHFFFAOYSA-N
XLogP1.94
TPSA76.95 Ų
H-Bond Donors3
H-Bond Acceptors3
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 ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-cyanoacetyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[(2-cyanoacetyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea (CID 2207276) is 1-[(2-cyanoacetyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[(2-cyanoacetyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[(2-cyanoacetyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea is N#CCC(=O)NNC(=S)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 1-[(2-cyanoacetyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea?
The InChIKey is KNOHVOJQCUDUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N4OS/c12-11(13,14)7-3-1-2-4-8(7)16-10(20)18-17-9(19)5-6-15/h1-4H,5H2,(H,17,19)(H2,16,18,20).
What are the key properties of 1-[(2-cyanoacetyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea?
1-[(2-cyanoacetyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea has a molecular weight of 302.28 g/mol, XLogP of 1.94, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-cyanoacetyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 2207276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).