1-(4-bromo-2-ethylphenyl)-3-cyclopentylthiourea

C14H19BrN2S — CID 19687737

IUPAC1-(4-bromo-2-ethylphenyl)-3-cyclopentylthiourea
SMILESCCc1cc(Br)ccc1NC(=S)NC1CCCC1
InChIInChI=1S/C14H19BrN2S/c1-2-10-9-11(15)7-8-13(10)17-14(18)16-12-5-3-4-6-12/h7-9,12H,2-6H2,1H3,(H2,16,17,18)
InChIKeyKUGGGESOUUBBIX-UHFFFAOYSA-N
MW327.29 g/mol
LogP4.24
Rot. Bonds3

About 1-(4-bromo-2-ethylphenyl)-3-cyclopentylthiourea

1-(4-bromo-2-ethylphenyl)-3-cyclopentylthiourea (PubChem CID 19687737) has the molecular formula C14H19BrN2S and a molecular weight of 327.29 g/mol. Its IUPAC name is 1-(4-bromo-2-ethylphenyl)-3-cyclopentylthiourea.

Molecular Properties

Compound Name1-(4-bromo-2-ethylphenyl)-3-cyclopentylthiourea
PubChem CID19687737
Molecular FormulaC14H19BrN2S
Molecular Weight327.29 g/mol
Exact Mass326.05
IUPAC Name1-(4-bromo-2-ethylphenyl)-3-cyclopentylthiourea
SMILESCCc1cc(Br)ccc1NC(=S)NC1CCCC1
InChIInChI=1S/C14H19BrN2S/c1-2-10-9-11(15)7-8-13(10)17-14(18)16-12-5-3-4-6-12/h7-9,12H,2-6H2,1H3,(H2,16,17,18)
InChIKeyKUGGGESOUUBBIX-UHFFFAOYSA-N
XLogP4.24
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.29
LogP ≤ 54.24
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-(4-bromo-2-ethylphenyl)-3-cyclohexylthiourea
CID 19687726
4-bromo-N-cyclopentyl-2-ethylaniline
CID 81292169
2-(4-bromo-2-ethylanilino)-N-cycloheptylacetamide
CID 81288537
1-(5-bromo-2-chlorophenyl)-3-cyclopentylthiourea
CID 116508391
1-(5-bromo-2-methoxyphenyl)-3-cyclohexylthiourea
CID 115588071
1-(4-bromo-2-chlorophenyl)-3-(4-bromo-2-ethylphenyl)thiourea
CID 19687725
1-(4-bromo-2-ethylphenyl)-3-(2,3-dimethylphenyl)thiourea
CID 19687710
3-[(4-bromo-2-ethylphenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 81289601
N-(4-bromo-2-ethylphenyl)bicyclo[3.1.0]hexane-6-carboxamide
CID 81004246
3-[(4-bromo-2-ethylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 81288944
(2R,5S)-5-[(4-bromo-2-ethylphenyl)carbamoyl]oxolane-2-carboxylic acid
CID 102945483
1-(4-bromo-2-ethylphenyl)-3-(2,3-dichlorophenyl)thiourea
CID 19687705

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-ethylphenyl)-3-cyclopentylthiourea?
The IUPAC name of 1-(4-bromo-2-ethylphenyl)-3-cyclopentylthiourea (CID 19687737) is 1-(4-bromo-2-ethylphenyl)-3-cyclopentylthiourea.
What is the SMILES notation for 1-(4-bromo-2-ethylphenyl)-3-cyclopentylthiourea?
The canonical SMILES for 1-(4-bromo-2-ethylphenyl)-3-cyclopentylthiourea is CCc1cc(Br)ccc1NC(=S)NC1CCCC1.
What is the InChIKey of 1-(4-bromo-2-ethylphenyl)-3-cyclopentylthiourea?
The InChIKey is KUGGGESOUUBBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2S/c1-2-10-9-11(15)7-8-13(10)17-14(18)16-12-5-3-4-6-12/h7-9,12H,2-6H2,1H3,(H2,16,17,18).
What are the key properties of 1-(4-bromo-2-ethylphenyl)-3-cyclopentylthiourea?
1-(4-bromo-2-ethylphenyl)-3-cyclopentylthiourea has a molecular weight of 327.29 g/mol, XLogP of 4.24, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-ethylphenyl)-3-cyclopentylthiourea is sourced from PubChem (CID 19687737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).