[(1S)-2-cyclopropyl-1-(4-fluorophenyl)ethyl]thiourea

C12H15FN2S — CID 87838360

IUPAC[(1S)-2-cyclopropyl-1-(4-fluorophenyl)ethyl]thiourea
SMILESNC(=S)N[C@@H](CC1CC1)c1ccc(F)cc1
InChIInChI=1S/C12H15FN2S/c13-10-5-3-9(4-6-10)11(15-12(14)16)7-8-1-2-8/h3-6,8,11H,1-2,7H2,(H3,14,15,16)/t11-/m0/s1
InChIKeyUXWRDBUXDKDHLM-NSHDSACASA-N
MW238.33 g/mol
LogP2.50
Rot. Bonds4

About [(1S)-2-cyclopropyl-1-(4-fluorophenyl)ethyl]thiourea

[(1S)-2-cyclopropyl-1-(4-fluorophenyl)ethyl]thiourea (PubChem CID 87838360) has the molecular formula C12H15FN2S and a molecular weight of 238.33 g/mol. Its IUPAC name is [(1S)-2-cyclopropyl-1-(4-fluorophenyl)ethyl]thiourea.

Molecular Properties

Compound Name[(1S)-2-cyclopropyl-1-(4-fluorophenyl)ethyl]thiourea
PubChem CID87838360
Molecular FormulaC12H15FN2S
Molecular Weight238.33 g/mol
Exact Mass238.09
IUPAC Name[(1S)-2-cyclopropyl-1-(4-fluorophenyl)ethyl]thiourea
SMILESNC(=S)N[C@@H](CC1CC1)c1ccc(F)cc1
InChIInChI=1S/C12H15FN2S/c13-10-5-3-9(4-6-10)11(15-12(14)16)7-8-1-2-8/h3-6,8,11H,1-2,7H2,(H3,14,15,16)/t11-/m0/s1
InChIKeyUXWRDBUXDKDHLM-NSHDSACASA-N
XLogP2.50
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.50
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

[2-cyclopropyl-1-(4-fluorophenyl)ethyl]thiourea
CID 18507861
[(1S)-1-(4-chlorophenyl)-2-cyclopropylethyl]thiourea
CID 87837615
(1R)-2-cyclopropyl-1-(4-fluorophenyl)ethanamine
CID 94248777
[1-(4-fluorophenyl)-2-(thian-4-yl)ethyl]hydrazine
CID 105284174
2-cyclopropyl-1-(4-fluorophenyl)ethanamine;hydrochloride
CID 131637709
N-(cyclopropylmethyl)-1-(4-fluorophenyl)propan-1-amine
CID 43190691
N-[(4-ethylcyclohexyl)methyl]-1-(4-fluorophenyl)propan-1-amine
CID 63451652
[2-cyclopropyl-1-(3,4-difluorophenyl)ethyl]hydrazine
CID 105196978
[1-(4-chlorophenyl)-2-cyclopropylethyl]hydrazine
CID 105193196
[(1S)-2-amino-1-phenylethyl]thiourea
CID 158438766
1-cyclopropyl-N-(cyclopropylmethyl)-1-(4-fluorophenyl)methanamine
CID 43756811
(3R)-3-(carbamoylamino)-3-(4-fluorophenyl)propanoic acid
CID 135070527

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-cyclopropyl-1-(4-fluorophenyl)ethyl]thiourea?
The IUPAC name of [(1S)-2-cyclopropyl-1-(4-fluorophenyl)ethyl]thiourea (CID 87838360) is [(1S)-2-cyclopropyl-1-(4-fluorophenyl)ethyl]thiourea.
What is the SMILES notation for [(1S)-2-cyclopropyl-1-(4-fluorophenyl)ethyl]thiourea?
The canonical SMILES for [(1S)-2-cyclopropyl-1-(4-fluorophenyl)ethyl]thiourea is NC(=S)N[C@@H](CC1CC1)c1ccc(F)cc1.
What is the InChIKey of [(1S)-2-cyclopropyl-1-(4-fluorophenyl)ethyl]thiourea?
The InChIKey is UXWRDBUXDKDHLM-NSHDSACASA-N. The full InChI is InChI=1S/C12H15FN2S/c13-10-5-3-9(4-6-10)11(15-12(14)16)7-8-1-2-8/h3-6,8,11H,1-2,7H2,(H3,14,15,16)/t11-/m0/s1.
What are the key properties of [(1S)-2-cyclopropyl-1-(4-fluorophenyl)ethyl]thiourea?
[(1S)-2-cyclopropyl-1-(4-fluorophenyl)ethyl]thiourea has a molecular weight of 238.33 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-cyclopropyl-1-(4-fluorophenyl)ethyl]thiourea is sourced from PubChem (CID 87838360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).