1-(6-bromo-2-fluoro-3-methylphenyl)-3-(pentanoylamino)thiourea

C13H17BrFN3OS — CID 22752107

IUPAC1-(6-bromo-2-fluoro-3-methylphenyl)-3-(pentanoylamino)thiourea
SMILESCCCCC(=O)NNC(=S)Nc1c(Br)ccc(C)c1F
InChIInChI=1S/C13H17BrFN3OS/c1-3-4-5-10(19)17-18-13(20)16-12-9(14)7-6-8(2)11(12)15/h6-7H,3-5H2,1-2H3,(H,17,19)(H2,16,18,20)
InChIKeyHNTXEDGVPQRIPC-UHFFFAOYSA-N
MW362.27 g/mol
LogP3.40
Rot. Bonds4

About 1-(6-bromo-2-fluoro-3-methylphenyl)-3-(pentanoylamino)thiourea

1-(6-bromo-2-fluoro-3-methylphenyl)-3-(pentanoylamino)thiourea (PubChem CID 22752107) has the molecular formula C13H17BrFN3OS and a molecular weight of 362.27 g/mol. Its IUPAC name is 1-(6-bromo-2-fluoro-3-methylphenyl)-3-(pentanoylamino)thiourea.

Molecular Properties

Compound Name1-(6-bromo-2-fluoro-3-methylphenyl)-3-(pentanoylamino)thiourea
PubChem CID22752107
Molecular FormulaC13H17BrFN3OS
Molecular Weight362.27 g/mol
Exact Mass361.03
IUPAC Name1-(6-bromo-2-fluoro-3-methylphenyl)-3-(pentanoylamino)thiourea
SMILESCCCCC(=O)NNC(=S)Nc1c(Br)ccc(C)c1F
InChIInChI=1S/C13H17BrFN3OS/c1-3-4-5-10(19)17-18-13(20)16-12-9(14)7-6-8(2)11(12)15/h6-7H,3-5H2,1-2H3,(H,17,19)(H2,16,18,20)
InChIKeyHNTXEDGVPQRIPC-UHFFFAOYSA-N
XLogP3.40
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.27
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-2-fluoro-3-methylphenyl)-3-(pentanoylamino)thiourea?
The IUPAC name of 1-(6-bromo-2-fluoro-3-methylphenyl)-3-(pentanoylamino)thiourea (CID 22752107) is 1-(6-bromo-2-fluoro-3-methylphenyl)-3-(pentanoylamino)thiourea.
What is the SMILES notation for 1-(6-bromo-2-fluoro-3-methylphenyl)-3-(pentanoylamino)thiourea?
The canonical SMILES for 1-(6-bromo-2-fluoro-3-methylphenyl)-3-(pentanoylamino)thiourea is CCCCC(=O)NNC(=S)Nc1c(Br)ccc(C)c1F.
What is the InChIKey of 1-(6-bromo-2-fluoro-3-methylphenyl)-3-(pentanoylamino)thiourea?
The InChIKey is HNTXEDGVPQRIPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFN3OS/c1-3-4-5-10(19)17-18-13(20)16-12-9(14)7-6-8(2)11(12)15/h6-7H,3-5H2,1-2H3,(H,17,19)(H2,16,18,20).
What are the key properties of 1-(6-bromo-2-fluoro-3-methylphenyl)-3-(pentanoylamino)thiourea?
1-(6-bromo-2-fluoro-3-methylphenyl)-3-(pentanoylamino)thiourea has a molecular weight of 362.27 g/mol, XLogP of 3.40, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-2-fluoro-3-methylphenyl)-3-(pentanoylamino)thiourea is sourced from PubChem (CID 22752107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).