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

C13H19BrFN3S — CID 88794424

IUPAC1-(6-bromo-2-fluoro-3-methylphenyl)-3-(pentylamino)thiourea
SMILESCCCCCNNC(=S)Nc1c(Br)ccc(C)c1F
InChIInChI=1S/C13H19BrFN3S/c1-3-4-5-8-16-18-13(19)17-12-10(14)7-6-9(2)11(12)15/h6-7,16H,3-5,8H2,1-2H3,(H2,17,18,19)
InChIKeyURCKKTJXKREJJP-UHFFFAOYSA-N
MW348.29 g/mol
LogP3.88
Rot. Bonds6

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

1-(6-bromo-2-fluoro-3-methylphenyl)-3-(pentylamino)thiourea (PubChem CID 88794424) has the molecular formula C13H19BrFN3S and a molecular weight of 348.29 g/mol. Its IUPAC name is 1-(6-bromo-2-fluoro-3-methylphenyl)-3-(pentylamino)thiourea.

Molecular Properties

Compound Name1-(6-bromo-2-fluoro-3-methylphenyl)-3-(pentylamino)thiourea
PubChem CID88794424
Molecular FormulaC13H19BrFN3S
Molecular Weight348.29 g/mol
Exact Mass347.05
IUPAC Name1-(6-bromo-2-fluoro-3-methylphenyl)-3-(pentylamino)thiourea
SMILESCCCCCNNC(=S)Nc1c(Br)ccc(C)c1F
InChIInChI=1S/C13H19BrFN3S/c1-3-4-5-8-16-18-13(19)17-12-10(14)7-6-9(2)11(12)15/h6-7,16H,3-5,8H2,1-2H3,(H2,17,18,19)
InChIKeyURCKKTJXKREJJP-UHFFFAOYSA-N
XLogP3.88
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.29
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Amino-3-(4-bromo-3-methylphenyl)thiourea
CID 2731278
1-(4-Fluoro-3-methylphenyl)-3-(methylamino)thiourea
CID 2731639
1-(6-Bromo-2-fluoro-3-methylphenyl)-3-(pentanoylamino)thiourea
CID 22752107
1-[1-(4-Bromophenyl)ethenylamino]-3-(2-fluorophenyl)thiourea
CID 2418996
1-[1-(2-Bromophenyl)ethenylamino]-3-(2,4-difluorophenyl)thiourea
CID 2431640
N-(2-Bromo-4-fluoro-6-methylphenyl)hydrazinecarbothioamide
CID 51000196
4-(2-Bromo-5-trifluoromethylphenyl)-thiosemicarbazide
CID 51000210
4-(4-Bromo-2-fluoro-5-methylphenyl)-thiosemicarbazide
CID 51000214
1-Amino-3-(5-bromo-4-fluoro-2-methylphenyl)thiourea
CID 107592945
1-[2-Bromo-5-(trifluoromethyl)phenyl]-3-methylthiourea
CID 108127507
1-[2-Bromo-5-(trifluoromethyl)phenyl]-3-propan-2-ylthiourea
CID 108127514
1-[2-Bromo-5-(trifluoromethyl)phenyl]-3-cyclohexylthiourea
CID 108127520

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-2-fluoro-3-methylphenyl)-3-(pentylamino)thiourea?
The IUPAC name of 1-(6-bromo-2-fluoro-3-methylphenyl)-3-(pentylamino)thiourea (CID 88794424) is 1-(6-bromo-2-fluoro-3-methylphenyl)-3-(pentylamino)thiourea.
What is the SMILES notation for 1-(6-bromo-2-fluoro-3-methylphenyl)-3-(pentylamino)thiourea?
The canonical SMILES for 1-(6-bromo-2-fluoro-3-methylphenyl)-3-(pentylamino)thiourea is CCCCCNNC(=S)Nc1c(Br)ccc(C)c1F.
What is the InChIKey of 1-(6-bromo-2-fluoro-3-methylphenyl)-3-(pentylamino)thiourea?
The InChIKey is URCKKTJXKREJJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrFN3S/c1-3-4-5-8-16-18-13(19)17-12-10(14)7-6-9(2)11(12)15/h6-7,16H,3-5,8H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-(6-bromo-2-fluoro-3-methylphenyl)-3-(pentylamino)thiourea?
1-(6-bromo-2-fluoro-3-methylphenyl)-3-(pentylamino)thiourea has a molecular weight of 348.29 g/mol, XLogP of 3.88, 6 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-(pentylamino)thiourea is sourced from PubChem (CID 88794424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).