1-[2-(4-fluoro-2-methylphenyl)ethyl]-3-(2-methylpropyl)thiourea

C14H21FN2S — CID 113254028

IUPAC1-[2-(4-fluoro-2-methylphenyl)ethyl]-3-(2-methylpropyl)thiourea
SMILESCc1cc(F)ccc1CCNC(=S)NCC(C)C
InChIInChI=1S/C14H21FN2S/c1-10(2)9-17-14(18)16-7-6-12-4-5-13(15)8-11(12)3/h4-5,8,10H,6-7,9H2,1-3H3,(H2,16,17,18)
InChIKeySDCXAKUKTVKYAC-UHFFFAOYSA-N
MW268.40 g/mol
LogP2.80
Rot. Bonds5

About 1-[2-(4-fluoro-2-methylphenyl)ethyl]-3-(2-methylpropyl)thiourea

1-[2-(4-fluoro-2-methylphenyl)ethyl]-3-(2-methylpropyl)thiourea (PubChem CID 113254028) has the molecular formula C14H21FN2S and a molecular weight of 268.40 g/mol. Its IUPAC name is 1-[2-(4-fluoro-2-methylphenyl)ethyl]-3-(2-methylpropyl)thiourea.

Molecular Properties

Compound Name1-[2-(4-fluoro-2-methylphenyl)ethyl]-3-(2-methylpropyl)thiourea
PubChem CID113254028
Molecular FormulaC14H21FN2S
Molecular Weight268.40 g/mol
Exact Mass268.14
IUPAC Name1-[2-(4-fluoro-2-methylphenyl)ethyl]-3-(2-methylpropyl)thiourea
SMILESCc1cc(F)ccc1CCNC(=S)NCC(C)C
InChIInChI=1S/C14H21FN2S/c1-10(2)9-17-14(18)16-7-6-12-4-5-13(15)8-11(12)3/h4-5,8,10H,6-7,9H2,1-3H3,(H2,16,17,18)
InChIKeySDCXAKUKTVKYAC-UHFFFAOYSA-N
XLogP2.80
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 52.80
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

N-[2-(4-fluoro-2-methylphenyl)ethyl]-2-propan-2-yloxyacetamide
CID 112697844
1-[2-(2-methoxyphenyl)ethyl]-3-(2-methylpropyl)thiourea
CID 19649703
4-fluoro-N-[2-(4-fluoro-2-methylphenyl)ethyl]-2-methylbenzamide
CID 115745663
2-(4-fluoro-2-methylphenyl)ethylhydrazine
CID 105220815
(2S)-2-amino-N-[2-(4-fluoro-2-methylphenyl)ethyl]hexanamide
CID 103831842
3-(4-fluoro-2-methylphenyl)-2-methyl-N-(2-methylpropyl)propan-1-amine
CID 64664397
1-[2-(4-fluoro-2-methylphenyl)ethylamino]-2,3-dimethylbutan-2-ol
CID 114493387
N'-[2-(4-fluoro-2-methylphenyl)ethyl]-2-propan-2-ylpropane-1,3-diamine
CID 107442462
2-[1-[2-(4-fluoro-2-methylphenyl)ethylamino]ethyl]benzene-1,3-diol
CID 107711088
2-amino-3-[2-(4-fluoro-2-methylphenyl)ethylamino]propanamide
CID 103257000
1-[(5-fluoro-2-methylphenyl)methyl]-3-(2-phenylethyl)thiourea
CID 3748869
3-bromo-N-[2-(4-fluoro-2-methylphenyl)ethyl]-4-methylbenzamide
CID 81459566

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluoro-2-methylphenyl)ethyl]-3-(2-methylpropyl)thiourea?
The IUPAC name of 1-[2-(4-fluoro-2-methylphenyl)ethyl]-3-(2-methylpropyl)thiourea (CID 113254028) is 1-[2-(4-fluoro-2-methylphenyl)ethyl]-3-(2-methylpropyl)thiourea.
What is the SMILES notation for 1-[2-(4-fluoro-2-methylphenyl)ethyl]-3-(2-methylpropyl)thiourea?
The canonical SMILES for 1-[2-(4-fluoro-2-methylphenyl)ethyl]-3-(2-methylpropyl)thiourea is Cc1cc(F)ccc1CCNC(=S)NCC(C)C.
What is the InChIKey of 1-[2-(4-fluoro-2-methylphenyl)ethyl]-3-(2-methylpropyl)thiourea?
The InChIKey is SDCXAKUKTVKYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2S/c1-10(2)9-17-14(18)16-7-6-12-4-5-13(15)8-11(12)3/h4-5,8,10H,6-7,9H2,1-3H3,(H2,16,17,18).
What are the key properties of 1-[2-(4-fluoro-2-methylphenyl)ethyl]-3-(2-methylpropyl)thiourea?
1-[2-(4-fluoro-2-methylphenyl)ethyl]-3-(2-methylpropyl)thiourea has a molecular weight of 268.40 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluoro-2-methylphenyl)ethyl]-3-(2-methylpropyl)thiourea is sourced from PubChem (CID 113254028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).