1-(cyclopropanecarbonylamino)-3-[2-(trifluoromethyl)phenyl]thiourea

C12H12F3N3OS — CID 2730250

IUPAC1-(cyclopropanecarbonylamino)-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESO=C(NNC(=S)Nc1ccccc1C(F)(F)F)C1CC1
InChIInChI=1S/C12H12F3N3OS/c13-12(14,15)8-3-1-2-4-9(8)16-11(20)18-17-10(19)7-5-6-7/h1-4,7H,5-6H2,(H,17,19)(H2,16,18,20)
InChIKeyYJJNKOCOJUTALH-UHFFFAOYSA-N
MW303.31 g/mol
LogP2.43
Rot. Bonds2

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

1-(cyclopropanecarbonylamino)-3-[2-(trifluoromethyl)phenyl]thiourea (PubChem CID 2730250) has the molecular formula C12H12F3N3OS and a molecular weight of 303.31 g/mol. Its IUPAC name is 1-(cyclopropanecarbonylamino)-3-[2-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(cyclopropanecarbonylamino)-3-[2-(trifluoromethyl)phenyl]thiourea
PubChem CID2730250
Molecular FormulaC12H12F3N3OS
Molecular Weight303.31 g/mol
Exact Mass303.07
IUPAC Name1-(cyclopropanecarbonylamino)-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESO=C(NNC(=S)Nc1ccccc1C(F)(F)F)C1CC1
InChIInChI=1S/C12H12F3N3OS/c13-12(14,15)8-3-1-2-4-9(8)16-11(20)18-17-10(19)7-5-6-7/h1-4,7H,5-6H2,(H,17,19)(H2,16,18,20)
InChIKeyYJJNKOCOJUTALH-UHFFFAOYSA-N
XLogP2.43
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 52.43
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

1-acetyl-N-[2-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 6470827
1-(cyclopropanecarbonylamino)-3-phenylthiourea
CID 680998
1-(cyclohexanecarbonylamino)-3-(2-ethylphenyl)thiourea
CID 8000921
3-[[2-(trifluoromethyl)phenyl]carbamoyl]cyclopentane-1-carboxylic acid
CID 103549795
1-(2-benzoylphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea
CID 17255689
1-(2-fluorophenyl)-N-[2-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 17152558
1-[(2-thiophen-3-ylacetyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 9112447
N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 3410064
N,N'-bis[2-(trifluoromethyl)phenyl]oxamide
CID 3696493
4-(3-methylpiperidine-1-carbonyl)-N-[2-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide
CID 109150093
1-[(2-benzylsulfanylacetyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 2209458
N'-[2-(trifluoromethyl)phenyl]sulfonylcyclopropanecarbohydrazide
CID 8523817

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropanecarbonylamino)-3-[2-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-(cyclopropanecarbonylamino)-3-[2-(trifluoromethyl)phenyl]thiourea (CID 2730250) is 1-(cyclopropanecarbonylamino)-3-[2-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-(cyclopropanecarbonylamino)-3-[2-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-(cyclopropanecarbonylamino)-3-[2-(trifluoromethyl)phenyl]thiourea is O=C(NNC(=S)Nc1ccccc1C(F)(F)F)C1CC1.
What is the InChIKey of 1-(cyclopropanecarbonylamino)-3-[2-(trifluoromethyl)phenyl]thiourea?
The InChIKey is YJJNKOCOJUTALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3OS/c13-12(14,15)8-3-1-2-4-9(8)16-11(20)18-17-10(19)7-5-6-7/h1-4,7H,5-6H2,(H,17,19)(H2,16,18,20).
What are the key properties of 1-(cyclopropanecarbonylamino)-3-[2-(trifluoromethyl)phenyl]thiourea?
1-(cyclopropanecarbonylamino)-3-[2-(trifluoromethyl)phenyl]thiourea has a molecular weight of 303.31 g/mol, XLogP of 2.43, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropanecarbonylamino)-3-[2-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 2730250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).