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

C14H12F3N3O2S — CID 970996

IUPAC1-[(2-methylfuran-3-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESCc1occc1C(=O)NNC(=S)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C14H12F3N3O2S/c1-8-9(6-7-22-8)12(21)19-20-13(23)18-11-5-3-2-4-10(11)14(15,16)17/h2-7H,1H3,(H,19,21)(H2,18,20,23)
InChIKeyXGWRGERYNMLWMC-UHFFFAOYSA-N
MW343.33 g/mol
LogP3.24
Rot. Bonds2

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

1-[(2-methylfuran-3-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea (PubChem CID 970996) has the molecular formula C14H12F3N3O2S and a molecular weight of 343.33 g/mol. Its IUPAC name is 1-[(2-methylfuran-3-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[(2-methylfuran-3-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea
PubChem CID970996
Molecular FormulaC14H12F3N3O2S
Molecular Weight343.33 g/mol
Exact Mass343.06
IUPAC Name1-[(2-methylfuran-3-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESCc1occc1C(=O)NNC(=S)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C14H12F3N3O2S/c1-8-9(6-7-22-8)12(21)19-20-13(23)18-11-5-3-2-4-10(11)14(15,16)17/h2-7H,1H3,(H,19,21)(H2,18,20,23)
InChIKeyXGWRGERYNMLWMC-UHFFFAOYSA-N
XLogP3.24
TPSA66.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.33
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_C(9)', '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

2-(2-furoyl)-N-(2-methylphenyl)hydrazinecarbothioamide
CID 843888
N-(2-methoxy-5-methylphenyl)-2-[(2-methylfuran-3-yl)carbonyl]hydrazinecarboxamide
CID 970716
2-methyl-N-[3-(trifluoromethyl)phenyl]furan-3-carboxamide
CID 738837
N-benzyl-2-(2-methyl-3-furoyl)hydrazinecarbothioamide
CID 843847
2-(2-methyl-3-furoyl)-N-(2-methylphenyl)hydrazinecarbothioamide
CID 843896
1-(3,4-Dimethoxyphenyl)-3-[(2-methylfuran-3-carbonyl)amino]thiourea
CID 970383
2-(2-methyl-3-furoyl)-N-phenylhydrazinecarbothioamide
CID 877023
N-(2,4-difluorophenyl)-2-(2-methyl-3-furoyl)hydrazinecarboxamide
CID 2954537
2-(2-methyl-3-furoyl)-N-(3-nitrophenyl)hydrazinecarbothioamide
CID 3520601
1-(3-Furan-2-yl-acryloyl)-3-o-tolyl-thiourea
CID 827085
2-(2-methyl-3-furoyl)-N-(4-nitrophenyl)hydrazinecarboxamide
CID 3752463
(E)-3-(furan-2-yl)-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]prop-2-enamide
CID 885145

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylfuran-3-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[(2-methylfuran-3-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea (CID 970996) is 1-[(2-methylfuran-3-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[(2-methylfuran-3-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[(2-methylfuran-3-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea is Cc1occc1C(=O)NNC(=S)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 1-[(2-methylfuran-3-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea?
The InChIKey is XGWRGERYNMLWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O2S/c1-8-9(6-7-22-8)12(21)19-20-13(23)18-11-5-3-2-4-10(11)14(15,16)17/h2-7H,1H3,(H,19,21)(H2,18,20,23).
What are the key properties of 1-[(2-methylfuran-3-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea?
1-[(2-methylfuran-3-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea has a molecular weight of 343.33 g/mol, XLogP of 3.24, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylfuran-3-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 970996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).