[[3,5-bis(trifluoromethyl)benzoyl]amino]thiourea

C10H7F6N3OS — CID 2743161

IUPAC[[3,5-bis(trifluoromethyl)benzoyl]amino]thiourea
SMILESNC(=S)NNC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C10H7F6N3OS/c11-9(12,13)5-1-4(7(20)18-19-8(17)21)2-6(3-5)10(14,15)16/h1-3H,(H,18,20)(H3,17,19,21)
InChIKeyRIMCVMYTXGEVLC-UHFFFAOYSA-N
MW331.24 g/mol
LogP2.20
Rot. Bonds1

About [[3,5-bis(trifluoromethyl)benzoyl]amino]thiourea

[[3,5-bis(trifluoromethyl)benzoyl]amino]thiourea (PubChem CID 2743161) has the molecular formula C10H7F6N3OS and a molecular weight of 331.24 g/mol. Its IUPAC name is [[3,5-bis(trifluoromethyl)benzoyl]amino]thiourea.

Molecular Properties

Compound Name[[3,5-bis(trifluoromethyl)benzoyl]amino]thiourea
PubChem CID2743161
Molecular FormulaC10H7F6N3OS
Molecular Weight331.24 g/mol
Exact Mass331.02
IUPAC Name[[3,5-bis(trifluoromethyl)benzoyl]amino]thiourea
SMILESNC(=S)NNC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C10H7F6N3OS/c11-9(12,13)5-1-4(7(20)18-19-8(17)21)2-6(3-5)10(14,15)16/h1-3H,(H,18,20)(H3,17,19,21)
InChIKeyRIMCVMYTXGEVLC-UHFFFAOYSA-N
XLogP2.20
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.24
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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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Related Compounds

N-(2-carbamoylphenyl)-3,5-bis(trifluoromethyl)benzamide
CID 60592332
[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]thiourea
CID 65216860
N-(4-carbamoylphenyl)-3,5-bis(trifluoromethyl)benzamide
CID 1013270
benzamidothiourea
CID 781748
N'-(2-cyclohexylacetyl)-3,5-bis(trifluoromethyl)benzohydrazide
CID 3977040
[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]azanium chloride
CID 2736101
3-tert-butyl-5-(trifluoromethyl)benzamide
CID 176746545
3-[3,5-bis(trifluoromethyl)phenyl]but-3-enamide
CID 99942324
3-hydroxy-N-methyl-5-(trifluoromethyl)benzamide
CID 67415645
3-amino-5-(trifluoromethyl)benzohydrazide
CID 90020746
5-[[3,5-bis(trifluoromethyl)benzoyl]amino]benzene-1,3-dicarboxylic acid
CID 45428652
3,5-bis(trifluoromethyl)benzoic acid;ethane
CID 143967931

Frequently Asked Questions

What is the IUPAC name of [[3,5-bis(trifluoromethyl)benzoyl]amino]thiourea?
The IUPAC name of [[3,5-bis(trifluoromethyl)benzoyl]amino]thiourea (CID 2743161) is [[3,5-bis(trifluoromethyl)benzoyl]amino]thiourea.
What is the SMILES notation for [[3,5-bis(trifluoromethyl)benzoyl]amino]thiourea?
The canonical SMILES for [[3,5-bis(trifluoromethyl)benzoyl]amino]thiourea is NC(=S)NNC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of [[3,5-bis(trifluoromethyl)benzoyl]amino]thiourea?
The InChIKey is RIMCVMYTXGEVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F6N3OS/c11-9(12,13)5-1-4(7(20)18-19-8(17)21)2-6(3-5)10(14,15)16/h1-3H,(H,18,20)(H3,17,19,21).
What are the key properties of [[3,5-bis(trifluoromethyl)benzoyl]amino]thiourea?
[[3,5-bis(trifluoromethyl)benzoyl]amino]thiourea has a molecular weight of 331.24 g/mol, XLogP of 2.20, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [[3,5-bis(trifluoromethyl)benzoyl]amino]thiourea is sourced from PubChem (CID 2743161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).