1-cyclopropyl-3-[(1R)-1-(2,4-difluorophenyl)ethyl]thiourea

C12H14F2N2S — CID 8678369

IUPAC1-cyclopropyl-3-[(1R)-1-(2,4-difluorophenyl)ethyl]thiourea
SMILESC[C@@H](NC(=S)NC1CC1)c1ccc(F)cc1F
InChIInChI=1S/C12H14F2N2S/c1-7(15-12(17)16-9-3-4-9)10-5-2-8(13)6-11(10)14/h2,5-7,9H,3-4H2,1H3,(H2,15,16,17)/t7-/m1/s1
InChIKeyCOZHBJCTVRMPHP-SSDOTTSWSA-N
MW256.32 g/mol
LogP2.65
Rot. Bonds3

About 1-cyclopropyl-3-[(1R)-1-(2,4-difluorophenyl)ethyl]thiourea

1-cyclopropyl-3-[(1R)-1-(2,4-difluorophenyl)ethyl]thiourea (PubChem CID 8678369) has the molecular formula C12H14F2N2S and a molecular weight of 256.32 g/mol. Its IUPAC name is 1-cyclopropyl-3-[(1R)-1-(2,4-difluorophenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-cyclopropyl-3-[(1R)-1-(2,4-difluorophenyl)ethyl]thiourea
PubChem CID8678369
Molecular FormulaC12H14F2N2S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Name1-cyclopropyl-3-[(1R)-1-(2,4-difluorophenyl)ethyl]thiourea
SMILESC[C@@H](NC(=S)NC1CC1)c1ccc(F)cc1F
InChIInChI=1S/C12H14F2N2S/c1-7(15-12(17)16-9-3-4-9)10-5-2-8(13)6-11(10)14/h2,5-7,9H,3-4H2,1H3,(H2,15,16,17)/t7-/m1/s1
InChIKeyCOZHBJCTVRMPHP-SSDOTTSWSA-N
XLogP2.65
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopropyl-3-[1-(5-fluoro-2-methoxyphenyl)ethyl]thiourea
CID 75415350
N-cyclopropyl-2-[1-(2,4-difluorophenyl)ethylamino]propanamide
CID 78754103
1-[(1R)-1-(2,4-difluorophenyl)ethyl]-3-(4-propan-2-ylphenyl)thiourea
CID 8655758
1-[(1S)-1-(2,4-difluorophenyl)ethyl]-3-(4-ethylphenyl)thiourea
CID 8655777
N-[1-(2,4-difluorophenyl)ethyl]-4-methylcyclohexan-1-amine
CID 43081227
N-[1-(2,4-difluorophenyl)ethyl]cyclooctanamine
CID 43080967
1-(3-chloro-4-methylphenyl)-3-[(1R)-1-(2,4-difluorophenyl)ethyl]thiourea
CID 8678334
1-(2,4-difluorophenyl)-N-[1-(2,4-difluorophenyl)ethyl]ethanamine
CID 43680818
N-[1-(2,4-difluorophenyl)ethyl]-4-propan-2-ylcycloheptan-1-amine
CID 65086758
2-cyclopentyl-N-[1-(2,4-difluorophenyl)ethyl]acetamide
CID 78778579
N-(dicyclopropylmethyl)-1-(2,4-difluorophenyl)ethanamine
CID 43204151
N-[1-(2,4-difluorophenyl)ethyl]-2-oxopropanamide
CID 70339940

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[(1R)-1-(2,4-difluorophenyl)ethyl]thiourea?
The IUPAC name of 1-cyclopropyl-3-[(1R)-1-(2,4-difluorophenyl)ethyl]thiourea (CID 8678369) is 1-cyclopropyl-3-[(1R)-1-(2,4-difluorophenyl)ethyl]thiourea.
What is the SMILES notation for 1-cyclopropyl-3-[(1R)-1-(2,4-difluorophenyl)ethyl]thiourea?
The canonical SMILES for 1-cyclopropyl-3-[(1R)-1-(2,4-difluorophenyl)ethyl]thiourea is C[C@@H](NC(=S)NC1CC1)c1ccc(F)cc1F.
What is the InChIKey of 1-cyclopropyl-3-[(1R)-1-(2,4-difluorophenyl)ethyl]thiourea?
The InChIKey is COZHBJCTVRMPHP-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H14F2N2S/c1-7(15-12(17)16-9-3-4-9)10-5-2-8(13)6-11(10)14/h2,5-7,9H,3-4H2,1H3,(H2,15,16,17)/t7-/m1/s1.
What are the key properties of 1-cyclopropyl-3-[(1R)-1-(2,4-difluorophenyl)ethyl]thiourea?
1-cyclopropyl-3-[(1R)-1-(2,4-difluorophenyl)ethyl]thiourea has a molecular weight of 256.32 g/mol, XLogP of 2.65, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[(1R)-1-(2,4-difluorophenyl)ethyl]thiourea is sourced from PubChem (CID 8678369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).