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

C14H18F3N3O2S — CID 123931750

IUPAC1-[(2-methylfuran-3-carbonyl)amino]-3-[2-(trifluoromethyl)cyclohexyl]thiourea
SMILESCc1occc1C(=O)NNC(=S)NC1CCCCC1C(F)(F)F
InChIInChI=1S/C14H18F3N3O2S/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/h6-7,10-11H,2-5H2,1H3,(H,19,21)(H2,18,20,23)
InChIKeyRBAXGGMOWOWUIC-UHFFFAOYSA-N
MW349.38 g/mol
LogP2.82
Rot. Bonds2

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

1-[(2-methylfuran-3-carbonyl)amino]-3-[2-(trifluoromethyl)cyclohexyl]thiourea (PubChem CID 123931750) has the molecular formula C14H18F3N3O2S and a molecular weight of 349.38 g/mol. Its IUPAC name is 1-[(2-methylfuran-3-carbonyl)amino]-3-[2-(trifluoromethyl)cyclohexyl]thiourea.

Molecular Properties

Compound Name1-[(2-methylfuran-3-carbonyl)amino]-3-[2-(trifluoromethyl)cyclohexyl]thiourea
PubChem CID123931750
Molecular FormulaC14H18F3N3O2S
Molecular Weight349.38 g/mol
Exact Mass349.11
IUPAC Name1-[(2-methylfuran-3-carbonyl)amino]-3-[2-(trifluoromethyl)cyclohexyl]thiourea
SMILESCc1occc1C(=O)NNC(=S)NC1CCCCC1C(F)(F)F
InChIInChI=1S/C14H18F3N3O2S/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/h6-7,10-11H,2-5H2,1H3,(H,19,21)(H2,18,20,23)
InChIKeyRBAXGGMOWOWUIC-UHFFFAOYSA-N
XLogP2.82
TPSA66.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 52.82
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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Related Compounds

N-(2-tert-butylcyclohexyl)-2-methylfuran-3-carboxamide
CID 17060539
N-[(1R,2R)-2-hydroxycyclohexyl]-2-methylfuran-3-carboxamide
CID 104927715
1-[(2,5-dimethylfuran-3-carbonyl)amino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea
CID 8625941
1-[(2-hydroxybenzoyl)amino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 8669519
trans-(1S,2S)-2-[[(2-methylfuran-3-carbonyl)amino]carbamoyl]cyclohexane-1-carboxylate
CID 2384128
1-[(2-chlorobenzoyl)amino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 8657236
1-[(2-bromobenzoyl)amino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea
CID 8657284
1-cyclopropyl-3-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]thiourea
CID 97005333
cyclopentyl-(2-methylfuran-3-yl)methanone
CID 104789343
2-fluoro-4-methyl-N-[2-(trifluoromethyl)cyclohexyl]benzamide
CID 79765205
1-N',4-N'-bis(2-methylfuran-3-carbonyl)benzene-1,4-dicarbohydrazide
CID 1011836
1-[(5-chloro-2-fluorobenzoyl)amino]-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea
CID 11936447

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylfuran-3-carbonyl)amino]-3-[2-(trifluoromethyl)cyclohexyl]thiourea?
The IUPAC name of 1-[(2-methylfuran-3-carbonyl)amino]-3-[2-(trifluoromethyl)cyclohexyl]thiourea (CID 123931750) is 1-[(2-methylfuran-3-carbonyl)amino]-3-[2-(trifluoromethyl)cyclohexyl]thiourea.
What is the SMILES notation for 1-[(2-methylfuran-3-carbonyl)amino]-3-[2-(trifluoromethyl)cyclohexyl]thiourea?
The canonical SMILES for 1-[(2-methylfuran-3-carbonyl)amino]-3-[2-(trifluoromethyl)cyclohexyl]thiourea is Cc1occc1C(=O)NNC(=S)NC1CCCCC1C(F)(F)F.
What is the InChIKey of 1-[(2-methylfuran-3-carbonyl)amino]-3-[2-(trifluoromethyl)cyclohexyl]thiourea?
The InChIKey is RBAXGGMOWOWUIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O2S/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/h6-7,10-11H,2-5H2,1H3,(H,19,21)(H2,18,20,23).
What are the key properties of 1-[(2-methylfuran-3-carbonyl)amino]-3-[2-(trifluoromethyl)cyclohexyl]thiourea?
1-[(2-methylfuran-3-carbonyl)amino]-3-[2-(trifluoromethyl)cyclohexyl]thiourea has a molecular weight of 349.38 g/mol, XLogP of 2.82, 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)cyclohexyl]thiourea is sourced from PubChem (CID 123931750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).