1-(5-bromo-2,4-difluorophenyl)-3-cyclopropylthiourea

C10H9BrF2N2S — CID 102846812

IUPAC1-(5-bromo-2,4-difluorophenyl)-3-cyclopropylthiourea
SMILESFc1cc(F)c(NC(=S)NC2CC2)cc1Br
InChIInChI=1S/C10H9BrF2N2S/c11-6-3-9(8(13)4-7(6)12)15-10(16)14-5-1-2-5/h3-5H,1-2H2,(H2,14,15,16)
InChIKeyRZUXTSKIIQQSRW-UHFFFAOYSA-N
MW307.16 g/mol
LogP3.18
Rot. Bonds2

About 1-(5-bromo-2,4-difluorophenyl)-3-cyclopropylthiourea

1-(5-bromo-2,4-difluorophenyl)-3-cyclopropylthiourea (PubChem CID 102846812) has the molecular formula C10H9BrF2N2S and a molecular weight of 307.16 g/mol. Its IUPAC name is 1-(5-bromo-2,4-difluorophenyl)-3-cyclopropylthiourea.

Molecular Properties

Compound Name1-(5-bromo-2,4-difluorophenyl)-3-cyclopropylthiourea
PubChem CID102846812
Molecular FormulaC10H9BrF2N2S
Molecular Weight307.16 g/mol
Exact Mass305.96
IUPAC Name1-(5-bromo-2,4-difluorophenyl)-3-cyclopropylthiourea
SMILESFc1cc(F)c(NC(=S)NC2CC2)cc1Br
InChIInChI=1S/C10H9BrF2N2S/c11-6-3-9(8(13)4-7(6)12)15-10(16)14-5-1-2-5/h3-5H,1-2H2,(H2,14,15,16)
InChIKeyRZUXTSKIIQQSRW-UHFFFAOYSA-N
XLogP3.18
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.16
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromo-2,3-dichlorophenyl)-3-cyclopropylthiourea
CID 104587626
1-(4-hydroxycyclohexyl)-3-(2,4,6-trifluorophenyl)thiourea
CID 157169520
2-[(5-bromo-2,4-difluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 102854411
4-bromo-3-(cyclopropylcarbamothioylamino)benzoic acid
CID 91686982
N-(5-bromo-2,4-difluorophenyl)-2-(cyclopentylamino)acetamide
CID 102853789
1-(2-fluorophenyl)-3-(4-methylcyclohexyl)thiourea
CID 5053738
5-bromo-2,4-difluoro-N-(4-methoxycyclohexyl)aniline
CID 102852647
3-(5-bromo-2,4-difluorophenyl)-1-(2-hydroxyethyl)-1-methylurea
CID 99827353
1-cyclopentyl-3-(2,3,4-trifluorophenyl)thiourea
CID 116507277
2-(5-bromo-2,4-difluoroanilino)-N-cyclohexylpropanamide
CID 102853387
2-[(5-bromo-2,4-difluorophenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 102852552
2-(5-bromo-2,4-difluoroanilino)-2-oxoacetic acid
CID 102854660

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2,4-difluorophenyl)-3-cyclopropylthiourea?
The IUPAC name of 1-(5-bromo-2,4-difluorophenyl)-3-cyclopropylthiourea (CID 102846812) is 1-(5-bromo-2,4-difluorophenyl)-3-cyclopropylthiourea.
What is the SMILES notation for 1-(5-bromo-2,4-difluorophenyl)-3-cyclopropylthiourea?
The canonical SMILES for 1-(5-bromo-2,4-difluorophenyl)-3-cyclopropylthiourea is Fc1cc(F)c(NC(=S)NC2CC2)cc1Br.
What is the InChIKey of 1-(5-bromo-2,4-difluorophenyl)-3-cyclopropylthiourea?
The InChIKey is RZUXTSKIIQQSRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF2N2S/c11-6-3-9(8(13)4-7(6)12)15-10(16)14-5-1-2-5/h3-5H,1-2H2,(H2,14,15,16).
What are the key properties of 1-(5-bromo-2,4-difluorophenyl)-3-cyclopropylthiourea?
1-(5-bromo-2,4-difluorophenyl)-3-cyclopropylthiourea has a molecular weight of 307.16 g/mol, XLogP of 3.18, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2,4-difluorophenyl)-3-cyclopropylthiourea is sourced from PubChem (CID 102846812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).